CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: Density Functional Theory Based Ising Model and Monte Carlo Simulations

2015 ◽  
Vol 120 (1) ◽  
pp. 350-359 ◽  
Author(s):  
Beien Zhu ◽  
Jerome Creuze ◽  
Christine Mottet ◽  
Bernard Legrand ◽  
Hazar Guesmi
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Ising Model ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Surface Segregation ◽  
Co Adsorption ◽  
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.

The Origins of Hydration Forces:  Monte Carlo Simulations and Density Functional Theory

Langmuir ◽  
1997 ◽  
Vol 13 (20) ◽  
pp. 5459-5464 ◽  
Author(s):  
Jan Forsman ◽  
Clifford E. Woodward ◽  
Bo Jönsson
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Functional Theory ◽  
Hydration Forces
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