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Correction of diffraction optics and P – V – T determination using thermoelastic equations of state of multiple phases
Author(s) -
Zhao Yusheng,
Von Dreele Robert B.,
Weidner Donald J.
Publication year - 1999
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889898011935
Subject(s) - diffraction , thermoelastic damping , equation of state , optics , physics , phase (matter) , materials science , computational physics , thermodynamics , quantum mechanics , thermal
This report discusses a new method to determine experimental pressure–volume–temperature ( P – V – T ) data and to correct misalignment of diffraction optics using thermoelastic equations of state of multiple phases. Analytical approaches as well as numerical approaches are presented for the technique. A number of phase combinations yield the best experimental result and the whole‐pattern Rietveld and/or Le Bail refinement of diffraction patterns of multiple phases is a significant aspect of the technique. Specific examples indicate that the corrected pressure, temperature and diffraction optics are robust. Errors are estimated from the uncertainties of the measured cell dimensions. The error propagation for different experimental cases is discussed, along with the conditions and limitations of the method. This technique for P – V – T determination and the correction of diffraction optics is crucial for experiments conducted under extreme conditions of high pressure, high temperature and dynamic reactions.