scholarly journals Density functional theory of gas–liquid phase separation in dilute binary mixtures

2016 ◽  
Vol 28 (24) ◽  
pp. 244012 ◽  
Author(s):  
Ryuichi Okamoto ◽  
Akira Onuki
Keyword(s):  
Density Functional Theory ◽  
Phase Separation ◽  
Liquid Phase ◽  
Binary Mixtures ◽  
Density Functional ◽  
Liquid Phase Separation ◽  
Functional Theory

Demixing and ordering in Ni(Ti,Zr)(Sb,Sn) half-Heusler materials

2017 ◽  
Vol 19 (45) ◽  
pp. 30695-30702 ◽  
Author(s):  
Joaquin Miranda Mena ◽  
Thomas Gruhn
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Phase Separation ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Field Model ◽  
Mean Field ◽  
Study Phase ◽  
Mean Field Model ◽  
Functional Theory

We employed density functional theory, Monte Carlo simulations and a mean field model to study phase separation in thermoelectric Ni(Ti,Zr)(Sb,Sn) half-Heusler materials, simultaneously alloyed in the (Ti,Zr)- and (Sb,Sn) sublattices.

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