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First-principles study of ternary fcc solution phases from special quasirandom structures

Shin, Dongwon and van de Walle, Axel and Wang, Yi and Liu, Zi-Kui (2007) First-principles study of ternary fcc solution phases from special quasirandom structures. Physical Review B, 76 (14). Art. No. 144204. ISSN 1098-0121.

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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.

Item Type:Article
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van de Walle, Axel0000-0002-3415-1494
Wang, Yi0000-0002-4174-8790
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.
Subject Keywords:ab initio calculations; calcium alloys; enthalpy; heat of mixing; mixing; solid solutions; strontium alloys; ytterbium alloys
Issue or Number:14
Record Number:CaltechAUTHORS:SHIprb07
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:9017
Deposited By: Archive Administrator
Deposited On:20 Oct 2007
Last Modified:09 Mar 2020 13:19

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