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

Joaquin Miranda Mena; Thomas Gruhn

doi:10.1039/c7cp05513g

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

Physical Chemistry Chemical Physics ◽

10.1039/c7cp05513g ◽

2017 ◽

Vol 19 (45) ◽

pp. 30695-30702 ◽

Cited By ~ 2

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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Binary vapour mixtures adsorbed on a graphite surface: A comparison of mean field density functional theory with results from Monte Carlo simulations

Molecular Physics ◽

10.1080/00268979200101091 ◽

1992 ◽

Vol 75 (6) ◽

pp. 1435-1454 ◽

Cited By ~ 34

Author(s):

E. Kierlik ◽

M. Rosinberg ◽

J.E. Finn ◽

P.A. Monson

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Density Functional ◽

Mean Field ◽

Graphite Surface ◽

Functional Theory ◽

Field Density

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Lattice model of adsorption in disordered porous materials: Mean-field density functional theory and Monte Carlo simulations

Physical Review E ◽

10.1103/physreve.65.011202 ◽

2001 ◽

Vol 65 (1) ◽

Cited By ~ 53

Author(s):

L. Sarkisov ◽

P. A. Monson

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Porous Materials ◽

Lattice Model ◽

Density Functional ◽

Mean Field ◽

Functional Theory ◽

Field Density

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Prewetting at a liquid mixture–solid interface: A comparison of Monte Carlo simulations with mean field density functional theory

The Journal of Chemical Physics ◽

10.1063/1.467844 ◽

1994 ◽

Vol 101 (12) ◽

pp. 10947-10952 ◽

Cited By ~ 16

Author(s):

E. Kierlik ◽

M. L. Rosinberg ◽

Y. Fan ◽

P. A. Monson

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Density Functional ◽

Liquid Mixture ◽

Mean Field ◽

Functional Theory ◽

Solid Interface ◽

Field Density

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Structure and capacitance of an electric double layer of an asymmetric valency dimer electrolyte: A comparison of the density functional theory with Monte Carlo simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2016.08.051 ◽

2017 ◽

Vol 228 ◽

pp. 236-242 ◽

Cited By ~ 9

Author(s):

Douglas Henderson ◽

Whasington Silvestre-Alcantara ◽

Monika Kaja ◽

Stanisław Lamperski ◽

Jianzhong Wu ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Double Layer ◽

Electric Double Layer ◽

Density Functional ◽

Functional Theory ◽

The Density Functional Theory

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Effect of multivalent counterions on the spherical electric double layers with asymmetric mixed electrolytes: A systematic study by Monte Carlo simulations and density functional theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.01.003 ◽

2018 ◽

Vol 270 ◽

pp. 151-156 ◽

Cited By ~ 3

Author(s):

Chandra N. Patra

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Systematic Study ◽

Density Functional ◽

Double Layers ◽

Mixed Electrolytes ◽

Functional Theory ◽

Electric Double Layers

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Perturbation density functional theory and Monte Carlo simulations for the structure of hard triatomic fluids in slitlike pores

The Journal of Chemical Physics ◽

10.1063/1.468735 ◽

1995 ◽

Vol 102 (5) ◽

pp. 2141-2150 ◽

Cited By ~ 40

Author(s):

S. Phan ◽

E. Kierlik ◽

M. L. Rosinberg ◽

A. Yethiraj ◽

R. Dickman

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Density Functional ◽

Functional Theory

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

Langmuir ◽

10.1021/la9703813 ◽

1997 ◽

Vol 13 (20) ◽

pp. 5459-5464 ◽

Cited By ~ 28

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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Molecular Solvent Model of Spherical Electric Double Layers: A Systematic Study by Monte Carlo Simulations and Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp907790t ◽

2009 ◽

Vol 113 (42) ◽

pp. 13980-13987 ◽

Cited By ~ 16

Author(s):

Chandra N. Patra

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Systematic Study ◽

Density Functional ◽

Double Layers ◽

Functional Theory ◽

Electric Double Layers ◽

Solvent Model

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Density functional theory guided Monte Carlo simulations: Application to melting of Na13

The Journal of Chemical Physics ◽

10.1063/1.3684628 ◽

2012 ◽

Vol 136 (6) ◽

pp. 064112 ◽

Cited By ~ 6

Author(s):

Satya Bulusu ◽

René Fournier

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Density Functional ◽

Functional Theory

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Three component model of cylindrical electric double layers containing mixed electrolytes: A systematic study by Monte Carlo simulations and density functional theory

The Journal of Chemical Physics ◽

10.1063/1.3428702 ◽

2010 ◽

Vol 132 (19) ◽

pp. 194706 ◽

Cited By ~ 14

Author(s):

Teena Goel ◽

Chandra N. Patra ◽

Swapan K. Ghosh ◽

Tulsi Mukherjee

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Systematic Study ◽

Density Functional ◽

Component Model ◽

Double Layers ◽

Mixed Electrolytes ◽

Functional Theory ◽

Electric Double Layers

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