Open AccessIn SituObservation of Antisite Defect Formation during Crystal Growth
Author(s) -
Matt Kramer,
Mikhail I. Mendelev,
R. E. Napolitano
Publication year - 2010
Publication title -
physical review letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.688
H-Index - 673
eISSN - 1079-7114
pISSN - 0031-9007
DOI - 10.1103/physrevlett.105.245501
Subject(s) - materials science , rietveld refinement , trapping , lattice (music) , in situ , kinetic energy , diffraction , crystallization , crystallography , molecular dynamics , crystal structure , condensed matter physics , chemical physics , thermodynamics , physics , optics , chemistry , computational chemistry , ecology , quantum mechanics , meteorology , acoustics , biology
In situ x-ray diffraction (XRD) coupled with molecular dynamics (MD) simulations have been used to quantify antisite defect trapping during crystallization. Rietveld refinement of the XRD data revealed a marked lattice distortion which involves an a axis expansion and a c axis contraction of the stable C11b phase. The observed lattice response is proportional in magnitude to the growth rate, suggesting that the behavior is associated with the kinetic trapping of lattice defects. MD simulations demonstrate that this lattice response is due to incorporation of 1% to 2% antisite defects during growth.
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