Quantifying lateral adsorbate interactions by kinetic Monte-Carlo simulations and density-functional theory: NO dissociation on Rh(100)

2004 ◽  
Vol 6 (8) ◽  
pp. 1830 ◽  
Author(s):  
A. P. van Bavel ◽  
C. G. M. Hermse ◽  
M. J. P. Hopstaken ◽  
A. P. J. Jansen ◽  
J. J. Lukkien ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Functional Theory ◽  
Kinetic Monte Carlo Simulations

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

Diffusion in Ni-Based Single Crystal Superalloys with Density Functional Theory and Kinetic Monte Carlo Method

2016 ◽  
Vol 20 (3) ◽  
pp. 603-618 ◽  
Author(s):  
Min Sun ◽  
Zi Li ◽  
Guo-Zhen Zhu ◽  
Wen-Qing Liu ◽  
Shao-Hua Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Transition Rate ◽  
Density Functional ◽  
Diffusion Theory ◽  
Kinetic Monte Carlo ◽  
Functional Theory ◽  
Atom Diffusion ◽  
Time Stepping ◽  
Phase Intermetallic

AbstractIn the paper, we focus on atom diffusion behavior in Ni-based superalloys, which have important applications in the aero-industry. Specifically, the expressions of the key physical parameter – transition rate (jump rate) in the diffusion can be given from the diffusion theory in solids and the kinetic Monte Carlo (KMC) method, respectively. The transition rate controls the diffusion process and is directly related to the energy of vacancy formation and the energy of migration of atom from density functional theory (DFT). Moreover, from the KMC calculations, the diffusion coefficients for Ni and Al atoms in the γ phase (Ni matrix) and the γʹ phase (intermetallic compound Ni3Al) of the superalloy have been obtained. We propose a strategy of time stepping to deal with the multi-time scale issues. In addition, the influence of temperature and Al concentration on diffusion in dilute alloys is also reported.

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