An interatomic pair potential for cadmium selenide

2002 ◽  
Vol 116 (1) ◽  
pp. 258 ◽  
Author(s):  
Eran Rabani
Keyword(s):  
Cadmium Selenide ◽  
Pair Potential ◽  
Interatomic Pair Potential

scholarly journals Analysis of an atomistic model for anti-plane fracture

2019 ◽  
Vol 29 (13) ◽  
pp. 2469-2521
Author(s):  
Maciej Buze ◽  
Thomas Hudson ◽  
Christoph Ortner
Keyword(s):  
Pair Potential ◽  
Square Lattice ◽  
Far Field ◽  
Decay Estimates ◽  
Nearest Neighbour ◽  
Stability Of Solutions ◽  
Local Uniqueness ◽  
Field Decay ◽  
Interatomic Pair Potential ◽  
Crack Defect

We develop a model for an anti-plane crack defect posed on a square lattice under an interatomic pair-potential with nearest-neighbour interactions. In particular, we establish existence, local uniqueness and stability of solutions for small loading parameters and further prove qualitatively sharp far-field decay estimates. The latter requires establishing decay estimates for the corresponding lattice Green’s function, which are of independent interest.

A new interatomic pair potential for the modeling of crystalline Li2SiO3

2017 ◽  
Vol 118 ◽  
pp. 218-225 ◽  
Author(s):  
Sheng-Gui Ma ◽  
Yan-Hong Shen ◽  
Xiang-Gang Kong ◽  
Tao Gao ◽  
Xiao-Jun Chen ◽  
...  
Keyword(s):  
Pair Potential ◽  
Interatomic Pair Potential

Generalized interatomic pair-potential function

2014 ◽  
Vol 605-606 ◽  
pp. 137-146 ◽  
Author(s):  
Jianing Colin Xie ◽  
Sudhanshu K. Mishra ◽  
Tapas Kar ◽  
Rui-Hua Xie
Keyword(s):  
Potential Function ◽  
Pair Potential ◽  
Interatomic Pair Potential

THERMOMECHANICAL PROPERTIES OF CERTAIN ELEMENTAL CRYSTALS

1992 ◽  
Vol 06 (18) ◽  
pp. 3069-3077
Author(s):  
S. M. MUJIBUR RAHMAN ◽  
SAMIRA SALEK
Keyword(s):  
Correlation Function ◽  
Temperature Dependence ◽  
Temperature Variation ◽  
Elastic Constants ◽  
Pair Potential ◽  
Thermomechanical Properties ◽  
Systematic Compilation ◽  
Interatomic Pair Potential ◽  
Exchange And Correlation

We have investigated the temperature variation of the Einstein temperatures and elastic constants of various metallic crystals. In this respect we have employed the interatomic pair potential involving pseudopotential and an appropriate exchange and correlation function. The temperature dependence of the properties concerned is taken into account through changes in the number densities. The systematic compilation of these thermomechanical properties may prove to be useful for various metallurgical purposes.

Surface Tension Evaluation of Lennard-Jones Fluid System With Untruncated Potentials

2003 ◽  
Author(s):  
Shashank Sinha ◽  
Vijay K. Dhir ◽  
Bo Shi ◽  
Jonathan B. Freund ◽  
Eric Darve
Keyword(s):  
Surface Tension ◽  
Thin Liquid Film ◽  
Pair Potential ◽  
Atomistic Simulations ◽  
Fluid System ◽  
Simple Liquids ◽  
Lennard Jones ◽  
Atom Pairs ◽  
Cutoff Radius ◽  
Interatomic Pair Potential

In typical atomistic simulations of simple liquids, the Lennard-Jones interatomic pair potential is truncated so that algorithms scale as Natoms rather Natoms2, which would be the case if an interaction were computed explicitly for all atom pairs. However, it is known that interfacial properties are sensitive to the cutoff radius selected. Corrections for the missing ‘tails’ of the potential can reduce the error, but cannot eliminate it because the liquid and vapor densities are also sensitive to the cutoff radius. In light of this, we have developed and implemented a NlogN particle-particle particle-mesh (P3M) algorithm to evaluate the 1/r6 dispersive forces between Lennard-Jones fluid molecules without truncation. Statistical expression for the surface tension also scale as N2 if potentials are not truncated, so we also developed a P3M formulation for computing surface tension. The techniques are demonstrated on a thin liquid film suspended in equilibrium with its own vapor. Simulations at several temperatures between the triple point and the critical point are compared with the available data. The expense of the algorithm is competitive for simple geometries and seems preferable in non-trivial geometries without the possibility of tail corrections.

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