Liquid–liquid equilibrium in a slit pore: Monte Carlo simulation and mean field density functional theory

1995 ◽  
Vol 102 (9) ◽  
pp. 3712-3719 ◽  
Author(s):  
E. Kierlik ◽  
Y. Fan ◽  
P. A. Monson ◽  
M. L. Rosinberg
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Density Functional ◽  
Mean Field ◽  
Liquid Equilibrium ◽  
Functional Theory ◽  
Field Density ◽  
Slit Pore

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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