scholarly journals Molecular Dynamics Simulations. Evaluation of Interatomic Potentials for Zr and Ti.

2000 ◽  
Vol 49 (3) ◽  
pp. 282-289
Author(s):  
Hiroshi SUZUKI ◽  
Tadatsune OKUBO
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potentials ◽  
Dynamics Simulations

Atomistic simulations of TeO2-based glasses: interatomic potentials and molecular dynamics

2014 ◽  
Vol 16 (27) ◽  
pp. 14150-14160 ◽  
Author(s):  
Anastasia Gulenko ◽  
Olivier Masson ◽  
Abid Berghout ◽  
David Hamani ◽  
Philippe Thomas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Atomistic Simulations ◽  
Interatomic Potentials ◽  
First Results ◽  
Dynamics Simulations

This article derives the interatomic potential for the TeO2 system and presents the first results of molecular dynamics simulations of the pure TeO2 structure.

Molecular dynamics simulations of surface reconstruction at the edges of a crack in ruthenium aluminum

1994 ◽  
Vol 9 (3) ◽  
pp. 548-552 ◽  
Author(s):  
C.S. Becquart ◽  
P.C. Clapp ◽  
J.A. Rifkin
Keyword(s):  
Molecular Dynamics ◽  
Free Surface ◽  
Molecular Dynamics Simulations ◽  
Surface Reconstruction ◽  
Computer Simulations ◽  
Interatomic Potentials ◽  
Free Surfaces ◽  
Ductile Behavior ◽  
Dynamics Simulations

Using molecular dynamics computer simulations and interatomic potentials derived partly by Voter and Chen1 and Rifkin et al.,2 we studied the surface reconstruction taking place on free surfaces of arrays of RuAl. Surface reconstruction appears to be very important on {111} and {110} types of planes and almost nonexistent on {100} type of planes. Cracks oriented so that their crack planes were either {111} types or {110} types exhibit on their internal free surface important surface reconstruction. It is believed that this effect may have some contribution in the brittle versus ductile behavior of the crack.

Shock compression of diamond: Molecular dynamics simulations using different interatomic potentials

2012 ◽  
Author(s):  
Romain Perriot ◽  
You Lin ◽  
Vasily V. Zhakhovsky ◽  
Nicolas Pineau ◽  
Jan H. Los ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Shock Compression ◽  
Interatomic Potentials ◽  
Dynamics Simulations

Molecular dynamics simulations of intergranular fracture in UO2 with nine empirical interatomic potentials

2014 ◽  
Vol 452 (1-3) ◽  
pp. 296-303 ◽  
Author(s):  
Yongfeng Zhang ◽  
Paul C. Millett ◽  
Michael R. Tonks ◽  
Xian-Ming Bai ◽  
S. Bulent Biner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Intergranular Fracture ◽  
Interatomic Potentials ◽  
Dynamics Simulations
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