Kinetic Monte Carlo and density functional study of hydrogen diffusion in magnesium hydride MgH2

2013 ◽  
Vol 38 (20) ◽  
pp. 8350-8356 ◽  
Author(s):  
M. Lakhal ◽  
M. Bhihi ◽  
H. Labrim ◽  
A. Benyoussef ◽  
S. Naji ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Density Functional ◽  
Hydrogen Diffusion ◽  
Kinetic Monte Carlo ◽  
Magnesium Hydride ◽  
Functional Study ◽  
Density Functional Study

scholarly journals Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations

2008 ◽  
Vol 23 (10) ◽  
pp. 2757-2773 ◽  
Author(s):  
A. Ramasubramaniam ◽  
M. Itakura ◽  
M. Ortiz ◽  
E.A. Carter
Keyword(s):  
Monte Carlo ◽  
Density Functional ◽  
Hydrogen Diffusion ◽  
Kinetic Monte Carlo ◽  
Computational Cost ◽  
Bulk Diffusion ◽  
Density Functional Theory Calculations ◽  
Atomic Scale ◽  
Energy Barriers ◽  
Eam Potential

We present an off-lattice, on-the-fly kinetic Monte Carlo (KMC) model for simulating stress-assisted diffusion and trapping of hydrogen by crystalline defects in iron. Given an embedded atom (EAM) potential as input, energy barriers for diffusion are ascertained on the fly from the local environments of H atoms. To reduce computational cost, on-the-fly calculations are supplemented with precomputed strain-dependent energy barriers in defect-free parts of the crystal. These precomputed barriers, obtained with high-accuracy density functional theory calculations, are used to ascertain the veracity of the EAM barriers and correct them when necessary. Examples of bulk diffusion in crystals containing a screw dipole and vacancies are presented. Effective diffusivities obtained from KMC simulations are found to be in good agreement with theory. Our model provides an avenue for simulating the interaction of hydrogen with cracks, dislocations, grain boundaries, and other lattice defects, over extended time scales, albeit at atomistic length scales.

Solvent Effects on Excited-State Structures: A Quantum Monte Carlo and Density Functional Study

2014 ◽  
Vol 10 (12) ◽  
pp. 5528-5537 ◽  
Author(s):  
Riccardo Guareschi ◽  
Franca Maria Floris ◽  
Claudio Amovilli ◽  
Claudia Filippi
Keyword(s):  
Monte Carlo ◽  
Excited State ◽  
Solvent Effects ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

scholarly journals Properties of patchy colloidal particles close to a surface: A Monte Carlo and density functional study

2012 ◽  
Vol 137 (8) ◽  
pp. 084704 ◽  
Author(s):  
Nicoletta Gnan ◽  
Daniel de las Heras ◽  
José Maria Tavares ◽  
Margarida M. Telo da Gama ◽  
Francesco Sciortino
Keyword(s):  
Monte Carlo ◽  
Density Functional ◽  
Colloidal Particles ◽  
Functional Study ◽  
Density Functional Study

Influence of anisotropic ion shape on structure and capacitance of an electric double layer: A Monte Carlo and density functional study

2013 ◽  
Vol 139 (5) ◽  
pp. 054703 ◽  
Author(s):  
Stanisław Lamperski ◽  
Monika Kaja ◽  
Lutful Bari Bhuiyan ◽  
Jianzhong Wu ◽  
Douglas Henderson
Keyword(s):  
Monte Carlo ◽  
Double Layer ◽  
Electric Double Layer ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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