Study of bi-dimensional materials using a semi-empirical potential including a torsional term

2017 ◽  
Vol 686 ◽  
pp. 97-102
Author(s):  
E.B. Halac ◽  
M. Reinoso ◽  
E. Burgos
Keyword(s):  
Empirical Potential ◽  
Semi Empirical

The melting transition of Ni7 and Ni7H as modeled by a semi-empirical potential

1998 ◽  
Vol 295 (4) ◽  
pp. 366-372 ◽  
Author(s):  
E Curotto ◽  
David L Freeman ◽  
Bin Chen ◽  
J.D Doll
Keyword(s):  
Melting Transition ◽  
Empirical Potential ◽  
Semi Empirical

Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures

2009 ◽  
Vol 131 (4) ◽  
Author(s):  
Seong-Gon Kim ◽  
M. F. Horstemeyer ◽  
M. I. Baskes ◽  
Masoud Rais-Rohani ◽  
Sungho Kim ◽  
...  
Keyword(s):  
Material Properties ◽  
Density Functional ◽  
Embedded Atom Method ◽  
Functional Theory ◽  
Empirical Potential ◽  
Embedded Atom ◽  
Target Values ◽  
Potential Methods ◽  
Semi Empirical ◽  
Cohesive Energies

General theory of semi-empirical potential methods including embedded-atom method and modified-embedded-atom method (MEAM) is reviewed. The procedures to construct these potentials are also reviewed. A multi-objective optimization (MOO) procedure has been developed to construct MEAM potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for magnesium. The MOO procedure is designed to optimally reproduce multiple target values that consist of important material properties obtained from experiments and first-principle calculations based on density-functional theory. The optimized target quantities include elastic constants, cohesive energies, surface energies, vacancy-formation energies, and the forces on atoms in a variety of structures. The accuracy of the present potential is assessed by computing several material properties of Mg including their thermal properties. We found that the new MEAM potential shows a significant improvement over previously published potentials, especially for the atomic forces and melting temperature calculations.

A Theoretical Study of Dislocation Formation at Surfaces in Covalent Materials: Effect of Step Geometry and Reactivity

2005 ◽  
Vol 108-109 ◽  
pp. 193-198
Author(s):  
Sandrine Brochard ◽  
Julien Godet ◽  
Laurent Pizzagalli ◽  
Pierre Beauchamp ◽  
José Soler
Keyword(s):  
First Principles ◽  
Theoretical Study ◽  
Quantitative Agreement ◽  
First Principles Calculation ◽  
Atomistic Simulations ◽  
Near Surface ◽  
Empirical Potential ◽  
Qualitative And Quantitative ◽  
Surface Steps ◽  
Semi Empirical

Atomistic simulations using both semi-empirical potential and first principles calculation have been performed to study the initiation of plasticity near surface steps in silicon. A comparison of both techniques on a prototypic case shows qualitative and quantitative agreement. Then each method has been used to analyze in detail some characteristics of the surface step: the step geometry thanks to semi-empirical potential calculations, and the step reactivity with ab initio techniques.

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