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

Journal Article · Mon Oct 01 04:00:00 EDT 2007 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.76.144204· OSTI ID:21052714

Dongwon, Shin; Yi, Wang; Zikui, Liu ^[1]; Walle, Axel van de ^[2]

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1. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802 (United States)
2. Engineering and Applied Science Division, California Institute of Technology, Pasadena, California 91125 (United States)

In the present work, ternary special quasirandom structures (SQSs) for a fcc solid solution phase are generated at different compositions, x{sub A}=x{sub B}=x{sub C}=(1/3) and x{sub A}=(1/2), x{sub B}=x{sub C}=(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.

• OSTI ID: 21052714
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 14 Vol. 76; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BINARY ALLOY SYSTEMS
CALCIUM ALLOYS
CORRELATION FUNCTIONS
FCC LATTICES
MIXING
MIXING HEAT
SOLID SOLUTIONS
STRONTIUM ALLOYS
TERNARY ALLOY SYSTEMS
YTTERBIUM ALLOYS