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

2017 ◽  
Vol 19 (39) ◽  
pp. 26606-26620 ◽  
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.

scholarly journals Microstructure of Flow-Driven Suspension of Hardspheres in Cylindrical Confinement: A Dynamical Density Functional Theory and Monte Carlo Study

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11332-11344 ◽  
Author(s):  
Hsiu-Yu Yu ◽  
Zahera Jabeen ◽  
David M. Eckmann ◽  
Portonovo S. Ayyaswamy ◽  
Ravi Radhakrishnan
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Density Functional ◽  
Monte Carlo Study ◽  
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.

scholarly journals Ni on the CeO2(110) and (100) surfaces: adsorption vs. substitution effects on the electronic and geometric structures and oxygen vacancies

2016 ◽  
Vol 18 (16) ◽  
pp. 11139-11149 ◽  
Author(s):  
W. Q. Li ◽  
S. Goverapet Srinivasan ◽  
D. R. Salahub ◽  
T. Heine
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Substitution Effects ◽  
Geometric Structures ◽  
Functional Theory ◽  
Ceria Catalysts ◽  
Electronic And Geometric Structures

We report density functional theory (DFT) calculations of the interactions of both Ni adsorbate and substitutional dopant with the ceria (110) and (100) surfaces to explain the origin of the activity of Ni/ceria catalysts.

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