Ab Initio Monte Carlo Simulations of the Acidic Dissolution of Stainless Steels: Influence of the Alloying Elements

2016 ◽  
Vol 163 (14) ◽  
pp. C807-C814 ◽  
Author(s):  
B. Malki ◽  
S. Saedlou ◽  
I. Guillotte ◽  
B. Baroux
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Stainless Steels ◽  
Alloying Elements ◽  
Acidic Dissolution

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

2017 ◽  
Vol 19 (12) ◽  
pp. 8307-8321 ◽  
Author(s):  
Dennis Kuchenbecker ◽  
Felix Uhl ◽  
Harald Forbert ◽  
Georg Jansen ◽  
Dominik Marx
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Path Integral ◽  
Interaction Potential ◽  
Stationary Point ◽  
Path Integral Monte Carlo ◽  
Interaction Potentials ◽  
Helium Atoms

An ab initio-derived interaction potential is derived and used in path integral Monte Carlo simulations to investigate stationary-point structures of CH5+ microsolvated by up to four helium atoms.

Magnetic Phase Diagram of Transition Metal Doped ZnO from Density Functional Theory Calculations and Monte Carlo Simulations

2010 ◽  
Vol 1260 ◽  
Author(s):  
Sanjeev K. Nayak ◽  
Heike C. Herper ◽  
Peter Entel
Keyword(s):  
Monte Carlo ◽  
Curie Temperature ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Density Functional ◽  
Magnetic Phase Diagram ◽  
Density Functional Theory Calculations ◽  
Antiferromagnetic Coupling ◽  
Doped Zno ◽  
Co Concentrations

AbstractTransition metals doped ZnO are possible candidates for multiferroics. Here, we have investigated the evolution of ferromagnetism due to Co dopants. The magnetic properties have been studied for Co concentrations from 0 to 100% by using ab-initio methods, i.e., KKR Green's function techniques. In order to estimate the Curie temperature we have performed Monte Carlo simulations with ab-initio calculated exchange parameters.From our calculations the onset of ferromagnetism occurs between 5 to 20% of Co depending on the numerical details of KKR method used. For Co concentrations larger than 50% the system is dominated by antiferromagnetic coupling and no Curie temperature can be obtained.

scholarly journals Ab initio Gibbs ensemble Monte Carlo simulations of the liquid–vapor equilibrium and the critical point of sodium

2021 ◽  
Vol 23 (1) ◽  
pp. 311-319
Author(s):  
Zhi Li ◽  
Christophe Winisdoerffer ◽  
François Soubiran ◽  
Razvan Caracas
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Electronic States ◽  
Gibbs Ensemble ◽  
Metallic System ◽  
Excited Electronic States ◽  
Ensemble Monte Carlo ◽  
Vapor Equilibrium ◽  
Gibbs Ensemble Monte Carlo

We extend the application of the ab initio Gibbs ensemble method to the metallic system by including the contribution of excited electronic states.

A Theoretical Study of the Hydration of Li+ by Monte Carlo Simulations with Refined Ab Initio Based Model Potentials

2006 ◽  
Vol 115 (2-3) ◽  
pp. 177-189 ◽  
Author(s):  
María Luisa San-Román ◽  
Mauricio Carrillo-Tripp ◽  
Humberto Saint-Martin ◽  
Jorge Hernández-Cobos ◽  
Iván Ortega-Blake
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Model Potentials
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