First-principles study of ternary fcc solution phases from special quasirandom structures
Abstract
In the present work, ternary special quasirandom structures (SQSs) for a fcc solid solution phase are generated at different compositions, xA=xB=xC=(1/3) and xA=(1/2), xB=xC=(1/4), whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-principles calculations of all the binary and ternary SQSs in the Ca-Sr-Yb system exhibit very small local relaxation. It is concluded that the fcc ternary SQSs can provide valuable information about the mixing behavior of the fcc ternary solid solution phase. The SQSs presented in this work can be widely used to study the behavior of ternary fcc solid solutions.
Additional Information
©2007 The American Physical Society. (Received 1 June 2007; revised 17 August 2007; published 16 October 2007) This work is funded by the National Science Foundation (NSF) through Grant No. DMR-0205232. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF Grants No. (DMR-9983532, No. DMR-0122638, and No. DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University.Attached Files
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2007-10-20Created from EPrint's datestamp field
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2023-01-19Created from EPrint's last_modified field