Journal ArticleDOI
Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy
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In this paper, a new Al potential with improved stacking fault energy was constructed using the force-matching method using an ab initio forces database and various experimental data. But this potential was not fitted to an ABI forces database.Abstract:
A new Al potential with improved stacking fault energy is constructed using the force-matching method. The potential is fitted to an ab initio forces database and various experimental data. By using a slightly larger cut-off, we found that the new potential gives the relaxed stacking fault energy in the experimental range without changing the excellent thermal and surface properties of the original force-matching Al potential given by Ercolessi and Adams (1994 Europhys. Lett. 26 583).read more
Citations
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Molecular dynamics simulation of femtosecond ablation and spallation with different interatomic potentials
TL;DR: In this article, a femtosecond laser pulse (fsLP) with duration τ L ∼ 40 − 100 Âfs results in the formation of thermomechanically stressed state.
Journal ArticleDOI
Structural order in liquids induced by interfaces with crystals
Wayne D. Kaplan,Yaron Kauffmann +1 more
TL;DR: In this article, the authors review both theoretical and experimental studies of atomistic configurations at solid-liquid interfaces, focusing on the issue of ordering in the liquid adjacent to crystalline solids.
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Negative Poisson’s ratios in metal nanoplates
TL;DR: Numerical and theoretical evidence is provided that negative Poisson's ratios are found in several nanoscale metal plates under finite strains and this behaviour originates from a unique surface effect that induces a finite compressive stress inside the nanoplates, and from a phase transformation that causes thePoisson's ratio to depend strongly on the amount of stretch.
Journal ArticleDOI
Computer simulation of liquid metals
TL;DR: In this article, the results of computer simulation of liquid metals are reviewed. But the authors focus on the simulated results obtained using the embedded atom model (EAM) and do not consider the simulation of supercooled metals.
Journal ArticleDOI
Suggestions to the cohesive traction–separation law from atomistic simulations
Heiko Krull,Huang Yuan +1 more
TL;DR: In this paper, the authors investigated the cohesive traction-separation law based on constrained three-dimensional atomistic simulations and showed that the Mises stress does not play a role in material failure in the nano-scale single-crystal aluminum.
References
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Journal ArticleDOI
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
Murray S. Daw,Michael I. Baskes +1 more
TL;DR: In this paper, the authors derived an expression for the total energy of a metal using the embedding energy from which they obtained several ground-state properties, such as the lattice constant, elastic constants, sublimation energy, and vacancy-formation energy.
Journal ArticleDOI
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys.
TL;DR: A consistent set of embedding functions and pair interactions for use with the embedded-atom method was determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys as discussed by the authors.
Journal ArticleDOI
Surface free energies of solid metals: Estimation from liquid surface tension measurements
W.R. Tyson,W.A. Miller +1 more
TL;DR: In this paper, a semi-theoretical approach was proposed to estimate the surface energy of solids in the absence of direct experimental measurement. But this method was not suitable for the case of high-index surfaces.
Journal ArticleDOI
Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
TL;DR: In this article, the authors presented a method based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature.
Journal ArticleDOI
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations
TL;DR: In this article, an approach to the development of many-body interatomic potentials for monoatomic metals with improved accuracy and reliability is presented. But the functional form of the potentials is that of the embedded-atom method, but the interesting features are as follows: (1) the database used for the development a potential includes both experimental data and a large set of energies of different alternative crystalline structures of the material generated by ab initio calculations.
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