Atomic Arrangements of AuPt/Pt(111) and AuPd/Pd(111) Surface Alloys: A Combined Density Functional Theory and Monte Carlo Study

2010 ◽  
Vol 114 (49) ◽  
pp. 21516-21523 ◽  
Author(s):  
J. Adam Stephens ◽  
Hyung Chul Ham ◽  
Gyeong S. Hwang
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Density Functional ◽  
Monte Carlo Study ◽  
Surface Alloys ◽  
Functional Theory

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

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.

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