Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2

1999 ◽  
Vol 86 (6) ◽  
pp. 3036-3041 ◽  
Author(s):  
Shuji Ogata ◽  
Hiroshi Iyetomi ◽  
Kenji Tsuruta ◽  
Fuyuki Shimojo ◽  
Rajiv K. Kalia ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potentials ◽  
Variable Charge ◽  
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.

Surface Erosion of TiO2 subjected to Energetic Oxygen Bombardment

2011 ◽  
Vol 1298 ◽  
Author(s):  
Roger Smith ◽  
Wolfhard Möller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Atomic Clusters ◽  
Random Selection ◽  
Surface Erosion ◽  
Variable Charge ◽  
Charge Potential ◽  
Dynamics Simulations ◽  
Selection Of ◽  
Oxygen Atoms

ABSTRACTThe effect of energetic oxygen bombardment of the TiO2 rutile {110} surface is studied by means of molecular dynamics simulations using a variable charge potential. A random selection of O atoms and O2 molecules are incident successively and normally onto the surface. At an energy of 5 eV the surface becomes saturated with oxygen until covered with between 1 and 2 monolayers of adatoms. As the fluence further increases Ti atoms are pulled out from the bulk and become surrounded by the O atoms forming well-defined atomic clusters on the surface which then desorb. At bombardment energies of 400 eV, the O atoms penetrate into the bulk and voids form whose surfaces are decorated with oxygen atoms. As the O fluence further increases the surface is sputtered and the voids then intersect the surface forming a very rough topography.

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
Sign in / Sign up

Export Citation Format

Share Document