期刊名称：POWDER DIFFRACTION
 期刊简介(About the journal)
投稿须知(Instructions to Authors)
编辑部信息(Editorial Board)
About the journal
Powder Diffraction publishes articles, both experimental and theoretical, on the use of powder diffraction techniques for the characterization of crystalline materials. It is published by the American Institute of Physics for the International Centre for Diffraction Data. Powder Diffraction is not a journal of the International Union of Crystallography; however, it coordinates closely with the IUCr Commission on Journals and especially the Journal of Applied Crystallography. Submissions may be exchanged between Powder Diffraction and Journal of Applied Crystallography when the subject matter is considered to be more appropriate to the other publication. Authors will be informed of the exchange with a request for concurrence.
 Powder Diffraction, a quarterly journal devoted to the use of the powder method for materials characterization, is available on an annual subscription basis. The journal's focus is on materials characterization employing X-ray powder diffraction techniques.
The journal features articles covering a wide range of applications, from materials analysis to epitactic growth of thin films to advances in applications software.
Instructions to Authors
Categories of Manuscripts
Publications in Powder Diffraction should fall in one of the following categories: (1) Technical reports on original research, (2) Review articles, (3) Technical notes, (4) New diffraction data, (5) Laboratory Notes, (6) Letters to the Editor, or (7) International Report.
(1) Technical reports on original research may be either experimental or theoretical studies revealing new information on the applications of powder diffraction for the characterization of materials. Topics may include, but are not limited to: qualitative and quantitative phase analysis; characterization of new materials; characterization of thin films; diffraction measurements coupled with computer analyses; instrumental techniques; assessment of precision and accuracy in data processing; indexing of powder data; determination of physical property data; residual stress analysis; and microstructural measurements such as those for preferred orientation, crystallite size, and microstrain. These submissions will be refereed by at least two qualified individuals selected by the Editor.
(2) Review articles may be voluntary or solicited and are intended to be an authoritative presentation of a significant subject in powder diffraction analysis. The material should be comprehensive, and the historical influence on the topic should be emphasized along with modern enhancements. A complete literature search is an important part of review articles. The articles will be refereed.
(3) Technical notes are short articles on original research, usually limited to two printed pages, about 1000 words. They may include the same topics as in section (1), but are designed for rapid processing and publication. Technical notes may also include descriptions of new computer programs. These notes will be reviewed by at least one qualified individual and the Powder Diffraction Editor.
(4) New diffraction data are short articles which present powder diffraction patterns and associated experimental documentation on crystalline materials of interest to science and industry. The scientific and materials significance of the compounds should be described, and the documentation should follow the guidelines presented below. These articles will be reviewed by the Powder Diffraction Editor for New Diffraction Data and one other qualified individual.
(5) Laboratory Notes are short articles on new techniques of diffraction analysis or modifications of equipment implemented in specific laboratories or for specific materials. They are usually limited to two printed pages, about 1000 words, and will be reviewed by the Editor and possibly one other qualified individual.
(6) Letters to the Editor is a forum for individuals to discuss material printed in Powder Diffraction. A Letter will be reviewed by the Editor-in-Chief, who will suggest changes in presentation if appropriate. A Letter that refers to a specific publication will be sent to the author(s) of the article under discussion for their reply. Usually, the Letter and the Reply will appear in the same issue.
(7) International Report is a section of Powder Diffraction which is devoted to disseminating current information on activities of interest to the powder diffraction community. Submissions are solicited from anyone with appropriate information. Topics of interest include meeting calendars, announcements, and reviews of meetings; book reviews, educational activities; people in powder diffraction, especially their awards and honors; short descriptions of new computer programs; activities of any organization worldwide which pertain to powder diffraction; and very short descriptions of new products. Contributions for this section should be submitted to the Editor for International Report.
Submission of Manuscripts
Manuscripts for categories 1, 2, 3, and 5 must be submitted in triplicate to the most appropriate Powder Diffraction Editor; generally they should be submitted to the Editor located geographically nearest to the author. The author should check the inside title page of the current issue for the most recent list of Editors or on the Powder Diffraction information page on the ICDD website. Selecting the proper geographic Editor simplifies manuscript correspondence during the review process. If, for some personal reason, an author specifically prefers a different Editor, the author may submit the manuscript accordingly.
Manuscripts for item (4), new diffraction data, should also be submitted to the nearest Editor except for North America where it will be most efficient to submit directly to the Editor for New Diffraction Data. Letters to the Editor, (6), should be submitted directly to the Editor-in-Chief. Contributions for (7), International Report, should be sent directly to the Editor for International Report. Manuscripts should not be sent to the International Centre for Diffraction Data because this step will only delay processing.
Submission of a manuscript is considered an implicit guarantee that the paper has not been published previously in any language nor concurrently submitted for publication to another journal. A statement of this fact should be contained in the letter of transmittal. A formal letter of submission should accompany each manuscript giving the corresponding author’s full address, telephone number, FAX number, and e-mail address where possible. If a paper is accepted, before publication the Author will be expected to complete a publishing agreement transferring full term copyright to the ICDD (see ‘‘Copyright Transfer’’).
Reviewing of Submissions
Acceptance of manuscripts for publication is solely the responsibility of the Editor processing the submission. Manuscripts are usually reviewed by two qualified individuals selected by the specific Editor involved except as noted in the section on manuscript categories. Referees will be asked to certify the appropriateness of the subject matter for Powder Diffraction and to comment on the technical merit and presentation of the article. Comments may be both general and specific. Authors, not reviewers, are responsible for preparing the manuscript in readable English. If manuscripts refer to papers in progress or ‘‘in press,’’ preprints of these articles must accompany the manuscript for use by the reviewers and the Editor. Manuscripts too difficult to read will be returned directly to the authors without review.
The review process will be conducted anonymously unless a reviewer specifically instructs the Editor to reveal his/her identity. Authors may also request anonymity by stating such a desire in the letter of transmittal and by preparing the manuscript so that the title page and any other identifications of the authors may be separated from the rest of the paper. Authors may also suggest a specific individual to act as reviewer or indicate an individual who they do not wish to review the paper. The author submitting the manuscript will be considered the corresponding author.
The review process will result either in acceptance of the manuscript, suggested modifications of the text prior to acceptance, or rejection of the manuscript. In cases where reviewers differ significantly in their evaluation of a paper, the Editor may request a third review. When only minor changes are requested, the Editor will work with the author via e-mail or FAX, if possible, to expedite the changes. For major alterations, the manuscript will be returned to the corresponding author for the recommended changes. If manuscripts returned to the author are not resubmitted within 1 year, the manuscript will be considered withdrawn, and a subsequent submission will be treated as a new article. All changes should be typewritten, preferably as a new printing of the manuscript and accompanied by a letter detailing the responses to the reviewers’ recommendations. Manuscripts which required major changes will be sent to the reviewers for their acceptance of the changes. When the manuscript has been accepted, the author will be informed, and the manuscript will be passed on to the publishers. Rejected manuscripts will be returned to the author with the comments of the reviewers.
Processing dates which will be recorded for manuscripts include the date an Editor received the paper (or when received by the Journal of Applied Crystallography), the date revisions were received by the Editor, and the date of acceptance by the Editor. The date of acceptance may be delayed until all requested revisions, figures, or other parts of the paper are received.
Copyright Transfer
Except as required otherwise by national laws, an author must sign and submit a copy of the Transfer of Copyright Agreement for each manuscript before it can be accepted for processing. A printout of the copyright transfer from the ICDD web site will be accepted. If the Agreement is submitted with the article, it will speed the processing. The transferred copyright will reside with the International Centre for Diffraction Data.
Manuscript Preparation
Language: Manuscripts must be submitted in English and will be published in English.
Style: Authors are expected to follow conventional writing, notation, and illustration style as prescribed in the American Institute of Physics (AIP) Style Manual. This publication is available from the American Institute of Physics, c/o AIDC, 64 Depot Road, Colchester, VT 05446, U.S.A. for $10 prepaid. To order via credit card, requestors may call toll free: 1-800-809-2247. Authors should also examine the style of the appropriate article type as presented in a recent issue of Powder Diffraction.
Abbreviations, symbols, and units should correspond with suggestions in the AIP Style Manual. Authors are required to use SI units including nm which is the SI accepted unit for wavelengths and crystallographic dimensions. (See also the section on Nomenclature.)
Abstracts: An abstract must accompany all articles except Letters to the Editor and contributions to International Report. The abstract should be typed double-spaced on a page separate from the rest of the manuscript. The abstract should be as informative as possible in the length allowed. It should state, in not more than 300 words, the main conclusions of the article and should include, briefly, the principal numerical results. Because an abstract is usually reprinted in its entirety in AIP and other abstract journals and on-line services, special care should be used in writing it.
Keywords: Keywords (not more than five), useful in bibliographic searching and indexing, must be included at the end of each abstract.
Format: Manuscripts must be typewritten or computer printed, double-spaced on one side of the page, with wide margins, and on white paper. Paper should be preferably no larger than 8-1/2 x 11 in. (21.5 x 28 cm) or the larger A4 format paper. In the event that the larger format is used, it would be appreciated if the text were confined to a rectangle of 16 x 22 cm to facilitate duplication and filing. Clarity for the printer and typesetter is essential; elegance of presentation, in itself, is not. For this goal, the use of a fixed-pitch font without right justification is preferred.
Mathematics: Mathematical expressions should be typewritten as completely as possible; unavailable symbols should be carefully inserted in ink. Special care must be taken to make equations and formulas clear to the typesetter. All handwritten letters and symbols that cannot be typed should be identified in the margin the first time they occur, (e.g.,  = alpha). Clearly distinguish capital from lower-case letters where there could be confusion. Do not use mathematical derivations when they are easily located elsewhere in the literature, but merely cite the references.
Tables: Extensive numerical material should be presented in tables rather than in the body of the text. Each table should be numbered with a roman numeral and typed on a separate sheet at the end of the running text. Each table must have a caption that makes the data in the table intelligible without reference to the text. Avoid complicated column headings. If necessary, use symbols that are explained in the caption or in the table footnotes. Type a double horizontal line below the caption, a single line below the headings, and another double line at the end of the table. Camera-ready copies of tables are acceptable if the format follows the accepted layout. Avoid long tables that require more than one page for presentation. If they must be included, submit them in camera-ready form.
Illustrations: Illustrations published in the journal are either scanned by AIP using a digital scanner or received electronically from the author, and integrated with the text of the article, creating completely electronic pages. To receive optimal quality, we strongly encourage you to send electronic graphics files to AIP, rather than laser output. (Note: If you are submitting electronic graphics files, you are still required to send hardcopies of the figures to the Editorial Office. Adherence to electronic submission instructions is crucial. If your electronic files are received after AIP has already processed the hardcopy illustrations, the electronic files will not be used.) Please adhere to the following guidelines when preparing your illustrations for submission:
Sizing Illustrations ( Electronic Graphics Files and Hardcopy )
- Prepare illustrations in the final published size, not oversized or undersized. Size your illustrations according to your journal’s specifications. Submit each illustration at the final size in which it will appear in the journal. The standard is 8.5-cm maximum width (3-3/8" or 20.5 picas) for one column. This is especially important for screened or shaded illustrations; reduction of screened/shaded originals during the digitizing process introduces an unacceptable moir?pattern.
- Ensure a minimum of 8-point type size ( 2.8 mm high; 1/8" high ) and 1-point line width within illustrations. Ensure that line weights will be 0.5 points or greater in the final published size. Line weights below 0.5 points will reproduce poorly. Avoid inconsistencies in lettering within individual figures, and from one figure to the next. Lettering and symbols cannot be handwritten. Avoid small open symbols that tend to fill in if any reduction is necessary.
Preparation of Hardcopy Illustrations for Scanning
- Number figures in the order in which they appear in text. Label illustrations with their number, the name of the first author, and the journal, on the front of the figure well outside the image area.
- Place only one figure per page ( including all parts ). Place all parts of the same figure on one sheet of white bond paper, spaced 1/4 in. apart, using a glue stick or wax on the back of the illustration and leaving a 2 in. bottom margin. Label all figure parts with (a), (b), etc. Make sure each figure is straight on the page. Photocopies of artwork are not acceptable.
- Do not use correction fluid or tape on illustrations. The scanner is extremely sensitive and reproduces all flaws (e.g., correction fluid, tape, smudges, dust). Do not write on the back of the figure because it will be picked up by the scanner.
- Authors’ laser-generated graphics are acceptable only if the lettering and lines are dark enough, and thick enough, to reproduce clearly, especially if reduction is required. Maximum black–white contrast is necessary. Choose a laser printer with the highest dot-per-inch (dpi) available (i.e., the highest resolution possible). Remember that fine lines in laser-generated graphics tend to disappear upon reduction, even if the oversized original looks acceptable.
- Submit continuous-tone photographs in final published size on white glossy or matte paper. Avoid glossy paper stock that is off-white, ivory, or colored because contrast within the illustration will be lost in reproduction. Print the photograph with more contrast than is desired in the final printed journal page. Avoid dull, textured paper stock, which will cause illustrations to lose contrast and detail when reproduced.
Preparation of Electronic Graphics Files
- We recommend that all halftone art (screened art), shaded figures, and combinations (line art 1 halftone) be submitted electronically. Computer-generated illustrations output to desktop laser printers produce a screen. These figures are most problematic in the scanning process, because scanning screened output produces an unacceptable moir? pattern.
- Acceptable formats: Graphics must be submitted as PostScript, EPS (using either Arial or Times Roman fonts), or TIFF (lzw compressed). Do not send application files, e.g., Corel Draw, etc.
- Settings: Set the graphic for 600 dpi resolution for line art, 264 dpi for halftones (noncompressed), and 600 dpi for combinations (line art 1 halftone). Save the files to grayscale (B/W), not color.
- Make sure there is only ONE figure per file. Each figure file should include all parts of the figure. For example, if Figure 1 contains three parts (a, b, c), then all of the parts should be combined in a single file for Figure 1.
- You are still required to send hardcopies of all figures to the Editorial Office, along with a hardcopy of the manuscript.
- Do not FTP the graphics files to the Editorial Office or AIP unless otherwise instructed to do so. Full instructions will be sent to you twice: Once on a hardcopy form after initial submission of your article, and once via e-mail after your article has been accepted for publication.
Detailed instructions for submitting electronic graphics to AIP and a glossary of terms may be found on the AIP Physics Information Netsite at www.aip.org/epub/submitgraph.html
References: References should be inserted in the text by using the authors’ names and the year of publication. More than two authors should be referred to by using the first author’s name and et al. The references should include the title of the article and be listed in alphabetical order by the first author in a separate section at the end of the text, preferably on a separate sheet. The order of presentation should be author(s)' names, including the initials of all authors, year, article title, journal, volume, and inclusive pages. References should be typed double-spaced in the following format:
Alexander, L. E., and Klug, H. P. (1948). ‘‘Basic Aspects of X-ray Absorption in Quantitative Analysis of Powder Mixtures,’’ Anal. Chem. 20, 886–889.
Zevin, L. S (1977). ‘‘A Method of Quantitative Phase Analysis without Standards,’’ J. Appl. Crystallogr. 10, 147–150.
References to ‘‘personal communications’’ should appear in the list of references. A list of standard abbreviations for journal names appears in the AIP Style Manual.
Book references should be set as follows:
Klug, H. P., and Alexander, L. E. (1974). X-ray Diffraction Procedures for Polycrystalline and Amorphous Materials (Wiley, New York), 2nd ed., 966 pp.
Compuscripts: AIP is accepting author-prepared computer files for use in production. If you have used REVTeX, LaTeX, Microsoft Word, or WordPerfect to compose your manuscript, AIP may be able to use your file to produce author proofs. If you are interested in participating in the program, please indicate so in the cover letter that accompanies your original submission. Please also include an electronic mail address if available. Do not send a disk with your original submission. Wait for further instructions from the editorial office on when to send the disk. Do not send the file directly to AIP Production unless requested. Note: AIP does not accept PostScript files for figures at this time. You must send hard copies of the figures to the editorial office (along with a hard copy of the manuscript).
AIP uses translation software to convert REVTeX, LaTeX, MS Word, or WordPerfect files into Xyvision composition files for production. For this project to be of benefit to both the author and the production staff, it is imperative that the guidelines as documented in either the REVTeX toolbox or the MS Word/WordPerfect toolbox be followed precisely. Each file will be evaluated for appropriateness; authors will receive notice with their galley proofs as to whether or not their file was used. Authors will also receive a feedback form with their proofs, detailing any problems AIP encountered in processing the file.
The REVTeX toolbox is available via anonymous ftp on the Internet from ftp.aip.org in the directory \pub\revtex. The MS Word/WordPerfect toolbox is available via anonymous ftp from ftp.aip.org. Move to the directory ems, then follow the instructions given on the screen. The MS Word/ WordPerfect toolbox is also accessible via the AIP HomePage (http:// www.aip.org). If electronic retrieval is not possible, you may receive the REVTeX toolbox or the MS Word/WordPerfect toolbox on disk by contacting AIP, 500 Sunnyside Boulevard, Woodbury, NY 11797-2999 (e-mail: toolkits@aip.org; phone: 1-516-576-2262; fax: 1-516-349-9704).
Nomenclature:
In general, the nomenclature should conform to recommendations established by the appropriate international body. Crystallographic nomenclature should follow the recommendations of the International Union of Crystallography (IUCr). The naming of compounds should conform to the recommendations of the International Union of Pure and Applied Chemistry (IUPAC), the International Union of Biochemistry (IUB), or other appropriate bodies. Mineral names should conform to the recommendations of the International Mineralogical Association (IMA). Any accepted trivial name, trademark, recommended International Non-Proprietary Name, United States Adopted Name, or British Pharmacopoeia Approved Name may be retained, but the corresponding systematic IUPAC name should always be provided. For complex organic compounds, a figure containing the structural formula of the molecule(s) is recommended. Nomenclature for X-ray emission lines is in a state of transition. For new compounds, the author should obtain the CAS (Chemical Abstract Service) number assigned to that compound. Beginning in 1996, Powder Diffraction will follow all Standard International units. Of special importance is that the angstrom (? unit is no longer acceptable. Nanometers (nm) is the SI acceptable unit.
Proofs and Reprints
Proofs: Page proofs of articles will be sent by AIP directly to the corresponding author when appropriate (overseas other than Europe, Japan, and Australia will usually be proofed by the Editorial staff at the ICDD). All corrections, revisions, and additions must be made directly on the page proofs and not on the accompanying original manuscript. The proof should be checked with the utmost care, especially the tables, equations, and formulas, as this check is not done during the editorial process. Ultimate responsibility for detecting errors resides with the author. The proofs should be returned without delay to: Editorial Supervisor, Powder Diffraction, American Institute of Physics, 500 Sunnyside Boulevard, Woodbury, NY 11797-2999, U.S.A.
Reprints: Reprint order forms will be sent to the corresponding author by the Publication Editor’s office at the time the article is accepted for publication. Return the form to Circulation and Fulfillment Division, American Institute of Physics, 500 Sunnyside Boulevard, Woodbury, NY 11797- 2999, U.S.A. There are no page charges for Powder Diffraction; no free reprints are supplied to any author.
PRESENTATION AND DOCUMENTATION FOR MANUSCRIPTS THAT INCLUDE POWDER DIFFRACTION DATA
Introduction
The Introduction should discuss the reasons for scientific or industrial interest in the crystalline phase(s). It should note any existing powder diffraction patterns, especially those in the Powder Diffraction File (PDF).A figure showing a structural formula is requested for all but the simplest organic molecules in a phase.
Experimental Methods
Sample: If synthesized, describe procedure; include any specimen pre-treatment. If a mineral, give locality and any associated minerals; physical description (color, hardness, optical data, etc.).
Specimen preparation: Describe the procedure used for powdering the specimen (e.g., mortar and pestle grinding, filing for metals followed by annealing) and give an indication of grain size. Note the type of specimen [e.g., smear on glass slide; front-loaded pressed powder; side-drifted in Al well (McMurdie, et al., 1986)].
Standard: Indicate whether external or internal. Give name and origin of standard. Give cell parameter(s) used in calibrations to full precision. For quantitative analyses using an internal standard , give details of the amount of internal standard added and the method used to ensure total mixing of the sample with the internal standard (Schreiner, 1995).
Data collection: Include the following information:
Radiation and values of wavelength(s) used in angle-to-d conversions; Powder Diffraction now uses 0.15406 nm for CuK 1 radiation for all purposes except when the author makes a case for the use of an alternate value.
Instrument power: kV, mA;
Mean temperature of measurement;
For diffractometer data: Providing the name and model of the instrument is encouraged because of the information this conveys to knowledgeable readers about instrument resolution, sensitivity, etc.;
Theta compensating slit? If so, equivalent fixed-slit I’s must be reported;
Filter, or monochromator—diffracted beam or incident beam;
2 scan range;
If ratemeter, note most sensitive ratemeter setting used to detect weak I’s; if an automated powder diffractometer was used, give step size and count time at each step, and note whether smoothing or 2 stripping was performed. (It is important to report whether 2 stripping was done, because relative intensities will differ markedly from the intensities where stripping has not been done.)
For camera data:
Diameter and other camera particulars;
Incident beam monochromator or filter;
Shrinkage, absorption corrections performed.
Data reduction: Include the following information: Indication of sample crystallinity (e.g., resolution of 1 and 2 ; FWHM at 30?compared to that of SRM 660 LaB6 );
Least-squares refinement program used and other particulars on the refinement;
Source of initial cell (e.g., crystallographic database, single crystal technique), or indexing program [give program and FOM of indexing, e.g., M20 (de Wolff, 1960)].
Calculation of powder patterns: When single crystal structure data are available, calculation of the powder pattern is recommended in order to aid in and confirm indexing, to check for preferred orientation and validate relative intensities, and to document the possibility of additional weak reflections. For a newly synthesized phase, a good fit of observed and calculated intensities validates a structure type. Ideally, calculated relative intensities will model those produced by the instrument and specimen (i.e., the program will fit a profile based on the instrument broadening function and any specimen broadening to the integrated intensities, and sum overlapping reflections to form a total peak intensity). However, a list of integrated intensities is a useful addition to a data table, provided that it is made clear that these intensities do not necessarily model the observed peak profiles. Integrated intensities are often preferred for high-resolution experiments (synchrotron sources, Guinier cameras, incident beam monochromator diffractometers), and for modeling intensities where 2 stripping has been performed. The following documentation of the calculation is required: Source of atomic position data. Note any partial occupancy used to model defects, or fractional occupancy used to model solid solution. Scattering factors used. Note whether these values were neutral or ionized and whether anomalous dispersion was included. Thermal parameters and their source. Note whether these were isotropic or anisotropic, whether none were employed, or whether thermal parameters were estimated [e.g., all atoms assigned B(iso) = 1.0]. Note options chosen to model the experiment, e.g., incident or diffracted beam monochromator polarization corrections; theta-compensating variable divergence slit, etc. State whether integrated or peak relative intensities are tabulated. If peak, document the profile function and the instrumental and sample broadening used in the powder pattern simulation. Note whether the peak intensity profile includes both 1 and 2 components of the doublet.
Results and Discussion
A figure with a complete diffraction pattern, or a selected range, is desirable in many papers, because of the information conveyed in the profiles that is lost during numerical data reduction. The ICDD is now archiving digital diffraction patterns for possible future publication as a supplement to the numerical PDF entry. Regardless of whether it is to be published in the article, an author of a powder diffraction data article who has available a complete diffraction pattern is requested to submit the pattern on a disk. With the knowledge of the instrument and data reduction given in the manuscript, the ICDD is able to convert most file formats into archival format. The submitted powder diffraction data will be checked by an editorial and database building code known as NBS*AIDS83. When this program indicates problems with the powder data, authors will be provided with a copy of the program output. Authors are encouraged to submit NBS*AIDS83 results in order to shorten the time necessary for review. A copy of the NBS*AIDS83 program may be obtained from the Managing Editor at ICDD Headquarters. When calculated intensities are available, these values are included in the data table. The data columns needed in manuscripts are: 2 obs d obs I obs I calc (hkl).
(The Icalc column is optional.) The angle 2 is the preferred entry to the computer database, and from it dobs will be calculated from the wavelength value given for the X-ray source. The 2 reported are the values after correction for systematic errors. Note that d-spacings are to be reported in nanometers (nm) [see Nomenclature section.] Providing the dobs data used in the least-squares refinement permits an additional editorial check. [Authors should be aware of a small systematic error in some computer peak-finding programs where the doublet is not resolved. By converting to d with a single wavelength (either or 1, a systematic error is introduced. For such cases, until resolved 1 peaks can be read, one should manually determine peak positions for the unresolved doublet and use the wavelength value to convert to dobs . Because NBS*AIDS83 utilizes only one wavelength, all peak 2 positions read as values should be converted to the 1 values corresponding to dobs in the submitted data table. Note that this problem is eliminated when 2 stripping is performed, and all angle-to-d conversions are done with a single wavelength.]
Crystal data for the refined cell parameters [unit cell parameters with estimated standard errors, space group, formula units/unit cell (Z), calculated density (Dx )] may be included in the abstract without repetition in the text. FN (Smith and Snyder, 1979) should be included in the paper.
The corundum Reference Intensity Ratio (I/ Ic ) is a desirable component of a powder diffraction data article, because it is useful for semi-quantitative estimation of the amounts of phases in mixtures. One computer pattern modeling code (POWD; Smith et al., 1983) provides a calculated I/ Ic , which can be included for comparison to the observed value.
When the powder pattern for the phase has been previously published in the literature and/or in the PDF, a discussion of the improvements provided by the new powder pattern should be given.
When a calculated pattern which closely models the data collection conditions is available, it is desirable to have a quantitative measure of the agreement between observed and calculated intensities. McCarthy and Welton (1989) and Lowe-Ma (1991) discuss intensity figures-of-merit that may be useful for such comparisons.
When a Rietveld refinement has been done, include the refined structure data and R factor(s). To make the results of the study useful for phase identification, present an experimental powder pattern with peak relative intensities and normal diffractometer resolution and compare it to a pattern calculated (as discussed above) from the refined structure data. There are two alternatives available to authors to convert the Rietveld data to PDF type d’s and I’s. The first is to use ‘‘peak-finding’’ routines to reduce the digitized raw diffraction trace to the peak information. Such routines usually exist in the APD software and have been used to find the peak positions for finding the unit cell. Alternatively, there are several independent programs available in the public and commercial domains. The second approach is to use a program to generate the diffraction trace from the refined crystal structure parameters, and then generate a peak d – I list by an appropriate algorithm. Programs are also available in the public and commercial domains which follow this approach. A routine for converting the calculated Rietveld diffraction trace to peak d and intensity values is available for DBWS9411 or newer versions.
Here are a few preferred terms for powder diffraction pattern papers:
sample for the aliquot of the phase before grinding;
specimen for the material placed in the diffractometer or camera;
reflection when one is referring to a Bragg reflection with a specific (hkl);
peak when one is referring to a peak in a diffraction pattern (which may consist of several overlapped, but not resolved, reflections);
unit cell parameters (instead of lattice constants or lattice parameters).
Editorial Board
Editors:
Ting C. Huang
Editor-in-Chief
6584 Radko Drive
San Jose, CA 95119-1924
U.S.A.
E-mail: tinghuang@tinghuang.com
Timothy P. Jenkins
Managing Editor
12 Campus Boulevard
Newtown Square, PA 19073-3273 U.S.A.
tjenkins@icdd.com
William E. Mayo
Editor for New Data
35 Hutchinson Road
Allentown, NJ 08501
wemayo@optonline.com
Norberto Masciocchi
Dipartimento de Scienze Chimiche, Fisiche e Matematiche
Università dell'Insubria - via Valleggio 11,2210
Como, Italy
norberto.masciocchi@uninsubria.it
Brian H. O'Connor
Curtin University
GPO Box U 1987, Perth 6001
Western Australia, Australia
toconnorb@cc.curtin.edu.au
Hideo Toraya
Rigaku Corporation
3-9-12 Matsubara-cho
Akishima, Tokyo 196-8666, Japan
toraya@rigaku.co.jp
Jos?Miguel Delgado
Universidad de Los Andes
Facultad de Ciencias
Departamento de Quimica
Laboratorio Nacional de Difracci髇 de Rayos-X
M閞ida 5101, Venezuela
migueld@ciens.ula.ve
Winnie Wong-Ng
International Reports Editor
National Institute of Standards and Technology
100 Bureau Drive Stop 8520
Gaithersburg, MD 20899-8520 U.S.A.
winnie.wong-ng@nist.gov
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