scholarly journals Controversy Over Elastic Constants Based on Interatomic Potentials

2013 ◽  
Vol 135 (1) ◽  
Author(s):  
L. G. Zhou ◽  
Hanchen Huang
Keyword(s):  
Elastic Constants ◽  
Necessary Condition ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Embedded Atom

A controversy exists among literature reports of constraints on elastic constants. In particular, it has been reported that embedded atom method (EAM) potentials generally impose three constraints on elastic constants of crystals that are inconsistent with experiments. However, it can be shown that some EAM potentials do not impose such constraints at all. This paper first resolves this controversy by identifying the necessary condition when the constraints exist and demonstrating the condition is physically necessary. Furthermore, this paper reports that these three constraints are eliminated under all conditions, by using response EAM (R-EAM) potentials.

Structure and Elastic Properties of Ni/Cu and Ni/Au Multilayers

1992 ◽  
Vol 291 ◽  
Author(s):  
Ademola Taiwo ◽  
Hong Yan ◽  
Gretchen Kalonji
Keyword(s):  
Phase Transformation ◽  
Elastic Properties ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Multilayer Systems ◽  
Lattice Statics ◽  
Embedded Atom ◽  
Hcp Structure ◽  
Fcc Structure ◽  
Coherent Interfaces

ABSTRACTThe structure and elastic properties of Ni/Cu and Ni/Au multilayer systems are investigated as a function of the number of Ni monolayers built into the systems. We employed lattice statics simulations with the interatomic potentials described by the embedded-atom method. For the Ni/Cu systems, coherent interfaces and FCC structure are maintained, and no elastic anomaly is found. For the Ni/Au systems, when the Ni layers are thick enough, they undergo a strain-induced phase transformation from FCC to HCP structure. An enhancement of Young’s modulus of these systems is found to be associated with this structural change.

The effect of pressure on the elastic constants of Cu, Ag and Au: a molecular dynamics study

Open Physics ◽  
2006 ◽  
Vol 4 (4) ◽  
Author(s):  
Yasemin Çiftci ◽  
Kemal Çolakoğlu ◽  
Sefa Kazanç ◽  
SonerÖzgen
Keyword(s):  
Molecular Dynamics ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
Md Simulation ◽  
Theoretical Calculations ◽  
Embedded Atom Method ◽  
Many Body ◽  
Effect Of Pressure ◽  
Embedded Atom ◽  
Function Expression

AbstractThis paper describes the effect of pressure on some the mechanical properties of transition metals Cu, Ag, and Au, such as elastic constants and bulk modulus. Using molecular dynamics (MD) simulation, the present study was carried out using the modified many-body Morse potential function expression in the framework of the Embedded Atom Method (EAM). The effect of pressure on equilibrium volume, elastic constants, and bulk modulus were determined, and found to be in agreement with other theoretical calculations and experimental data.

Embedded-atom-method interatomic potentials from lattice inversion

2010 ◽  
Vol 22 (37) ◽  
pp. 375503 ◽  
Author(s):  
Xiao-Jian Yuan ◽  
Nan-Xian Chen ◽  
Jiang Shen ◽  
Wangyu Hu
Keyword(s):  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Embedded Atom

Molecular-Dynamics Study of the Amorphizatton of CuTi

1989 ◽  
Vol 157 ◽  
Author(s):  
Michael J. Sabochick ◽  
Nghi Q. Lam
Keyword(s):  
Molecular Dynamics ◽  
Pair Correlation ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Embedded Atom ◽  
Atomic Displacements ◽  
Chemical Disorder ◽  
Radiation Induced ◽  
System Energy ◽  
Dynamics Simulations

ABSTRACTRadiation-induced amorphization of the crystalline compound CuTi was investigated by molecular-dynamics simulations using new interatomic potentials derived from the embedded-atom method. Two different approaches to amorphization were tried: one in which Cu and Ti atoms were randomly exchanged, and another in which Frenkel pairs were introduced at random. The potential energy, volume expansion and pair-correlation function were calculated as functions of chemical disorder and atomic displacements. The results indicate that, although both chemical disordering and point-defect introduction increase the system energy and volume, the presence of Frenkel pairs is essential to trigger the crystalline-to-amorphous transition.

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