Conformational Complexity of Succinic Acid and Its Monoanion in the Gas Phase and in Solution:  Ab Initio Calculations and Monte Carlo Simulations

1998 ◽  
Vol 120 (37) ◽  
pp. 9672-9679 ◽  
Author(s):  
Daniel J. Price ◽  
John D. Roberts ◽  
William L. Jorgensen
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio Calculations ◽  
Succinic Acid ◽  
Ab Initio ◽  
Gas Phase

Kinetic Monte Carlo simulations of C diffusion on β-SiC(111) based on ab initio calculations

2005 ◽  
Vol 169 (1-3) ◽  
pp. 50-53 ◽  
Author(s):  
M.C. Righi ◽  
C.A. Pignedoli ◽  
R. Di Felice ◽  
C.M. Bertoni ◽  
A. Catellani
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Simulations

scholarly journals Magnetoelectric properties of multiferroic CuCrO2 studied by means of ab initio calculations and Monte Carlo simulations

2017 ◽  
Vol 96 (6) ◽  
Author(s):  
Ahmed Albaalbaky ◽  
Yaroslav Kvashnin ◽  
Denis Ledue ◽  
Renaud Patte ◽  
Raymond Frésard
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetoelectric Properties

Atomistic Simulations of Copper Precipitation and Radiation Induced Segregation in α-Iron

2008 ◽  
Vol 139 ◽  
pp. 107-112 ◽  
Author(s):  
Frédéric Soisson ◽  
Chu Chun Fu
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Point Defects ◽  
Thermal Ageing ◽  
Atomistic Simulations ◽  
Precipitation Kinetics ◽  
Copper Precipitation ◽  
Radiation Induced

We present Monte Carlo simulations of the first stages of the coherent precipitation of Cu in α-Fe during thermal ageing and under irradiation. The simulations are based on a diffusion model by vacancy and self-interstitial jumps, the parameters of which are fitted on ab initio calculations. The simulations of precipitation kinetics during thermal ageing are compared with experimental ones. They reveal that precipitates containing up to several tens of atoms can be much more mobile than individual copper atoms, due to the trapping of vacancies in Cu. Monte Carlo simulations are also used to analyze the coupling between fluxes of point defects and Cu which occurs under irradiation and the possible resulting radiation induced segregation phenomena.

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