Dynamical density functional theory: phase separation in a cavity and the influence of symmetry

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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Sedimentation of a two-dimensional colloidal mixture exhibiting liquid-liquid and gas-liquid phase separation: A dynamical density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.4823768 ◽

2013 ◽

Vol 139 (14) ◽

pp. 144901 ◽

Cited By ~ 11

Author(s):

Alexandr Malijevský ◽

Andrew J. Archer

Keyword(s):

Density Functional Theory ◽

Phase Separation ◽

Liquid Phase ◽

Density Functional ◽

Liquid Phase Separation ◽

Two Dimensional ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory of polymer-polymer phase separation behavior

Journal of Polymer Science Part B Polymer Physics ◽

10.1002/polb.1995.090331702 ◽

1995 ◽

Vol 33 (17) ◽

pp. 2307-2317 ◽

Cited By ~ 9

Author(s):

Shyamal K. Nath ◽

John D. McCoy ◽

John G. Curro ◽

Randall S. Saunders

Keyword(s):

Density Functional Theory ◽

Phase Separation ◽

Density Functional ◽

Polymer Phase ◽

Functional Theory ◽

Phase Separation Behavior ◽

Separation Behavior

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Dynamic density functional theory with hydrodynamic interactions: Theoretical development and application in the study of phase separation in gas-liquid systems

The Journal of Chemical Physics ◽

10.1063/1.4913636 ◽

2015 ◽

Vol 142 (9) ◽

pp. 094706 ◽

Cited By ~ 7

Author(s):

E. S. Kikkinides ◽

P. A. Monson

Keyword(s):

Density Functional Theory ◽

Phase Separation ◽

Density Functional ◽

Hydrodynamic Interactions ◽

Theoretical Development ◽

Dynamic Density ◽

Functional Theory ◽

Liquid Systems ◽

Dynamic Density Functional Theory

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Phase Separation of Asymmetric Binary Hard-Sphere Fluids: Self-Consistent Density Functional Theory

Physical Review Letters ◽

10.1103/physrevlett.72.3831 ◽

1994 ◽

Vol 72 (24) ◽

pp. 3831-3834 ◽

Cited By ~ 130

Author(s):

Yaakov Rosenfeld

Keyword(s):

Density Functional Theory ◽

Phase Separation ◽

Hard Sphere ◽

Density Functional ◽

Functional Theory ◽

Self Consistent

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

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/28/24/244012 ◽

2016 ◽

Vol 28 (24) ◽

pp. 244012 ◽

Cited By ~ 2

Author(s):

Ryuichi Okamoto ◽

Akira Onuki

Keyword(s):

Density Functional Theory ◽

Phase Separation ◽

Liquid Phase ◽

Binary Mixtures ◽

Density Functional ◽

Liquid Phase Separation ◽

Functional Theory

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Ordering and phase separation in Gd-doped ceria: a combined DFT, cluster expansion and Monte Carlo study

Physical Chemistry Chemical Physics ◽

10.1039/c7cp04106c ◽

2017 ◽

Vol 19 (39) ◽

pp. 26606-26620 ◽

Cited By ~ 17

Author(s):

Pjotrs A. Žguns ◽

Andrei V. Ruban ◽

Natalia V. Skorodumova

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Phase Separation ◽

Dft Calculations ◽

Cluster Expansion ◽

Density Functional ◽

Oxygen Vacancies ◽

Monte Carlo Study ◽

Doped Ceria ◽

Functional Theory

Ordering of dopants and oxygen vacancies is studied for Gd-doped ceria (xGd ≤ 0.25) by means of a combined density functional theory (DFT) and cluster expansion approach, where the cluster interactions derived from DFT calculations are further used in Monte Carlo simulations.

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Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory

Physical Review B ◽

10.1103/physrevb.83.075112 ◽

2011 ◽

Vol 83 (7) ◽

Cited By ~ 107

Author(s):

Shyue Ping Ong ◽

Vincent L. Chevrier ◽

Gerbrand Ceder

Keyword(s):

Density Functional Theory ◽

Phase Separation ◽

Density Functional ◽

Small Polaron ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Phase Separation of Asymmetric Binary Hard-Sphere Fluids: Self-Consistent Density Functional Theory

The Journal of Physical Chemistry ◽

10.1021/j100009a048 ◽

1995 ◽

Vol 99 (9) ◽

pp. 2857-2864 ◽

Cited By ~ 33

Author(s):

Yaakov Rosenfeld

Keyword(s):

Density Functional Theory ◽

Phase Separation ◽

Hard Sphere ◽

Density Functional ◽

Functional Theory ◽

Self Consistent

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Nanoscale heterogeneity in thermoelectrics: the occurrence of phase separation in Fe-doped Ca3Co4O9

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00819d ◽

2016 ◽

Vol 18 (21) ◽

pp. 14580-14587 ◽

Cited By ~ 6

Author(s):

Wei Xu ◽

Sajid Butt ◽

Yingcai Zhu ◽

Jing Zhou ◽

Yong Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Phase Separation ◽

Absorption Spectroscopy ◽

Density Functional ◽

Structural Heterogeneity ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption

The thermoelectricity of Fe doped Ca3Co4O9 is tuned by nanoscale structural heterogeneity, as unveiled by X-ray absorption spectroscopy and density functional theory.

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