Journal ArticleDOI
Chen-mobius inversion theorem and a structural representation of crystallographic direction families
Qian Xie,Mei-chun Huang +1 more
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TLDR
In this article, an alternative formula for the inverse calculation of the pairwise interatomic potential from the cohesive energy as a function of the lattice separation is presented, based on the structural representation of crystallographic direction families for a crystal lattice.About:
This article is published in Physics Letters A.The article was published on 1993-12-27. It has received 6 citations till now. The article focuses on the topics: Interatomic potential & Pair potential.read more
Citations
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Application of lattice inversion method to embedded-atom method
Qian Xie,Meichun Huang +1 more
TL;DR: In this article, a model for the embedded-atom method with the use of the lattice inversion method is presented, in which lattice sums of electron density and pair potential are assumed to be exponential functions of the Lattice parameter.
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A lattice inversion method to construct the alloy pair potential for the embedded-atom method
Qian Xie,Meichun Huang +1 more
TL;DR: In this paper, the lattice inversion method is used to construct the pair potential between a pair of unlike atoms for Cu-Au and Cu-Pd intermetallic compounds within the framework of Johnson's analytical model of the embedded-atom method.
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Lattice inversion method and ab-initio pair potentials in cu-ag, cu-au and ag-au intermetallic compounds
TL;DR: In this article, the lattice inversion method is used to construct ab initio pair potentials in the noble-metal alloy systems Cu-Ag, Cu-Au and Ag-Ag from the elemental crystals and a L12 binary superstructure as references.
Journal ArticleDOI
Inverse lattice problem and finnis-sinclair model
Xie Qian,Xie Qian,Huang Mei-Chun +2 more
TL;DR: In this article, the lattice inversion method is used to construct the pair potential and the hopping integral in Finnis-Sinclair model, where the lattices sum of square hopping integral is assumed to be an exponential function versus the nearest-neighbour distance, with two parameters determined from the Cauchy discrepancy and the difference of the unrelaxed vacancy-formation energy with the sublimation energy.
References
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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.
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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.
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A simple empirical N-body potential for transition metals
M. W. Finnis,J. E. Sinclair +1 more
TL;DR: In this article, a simple form of multi-ion interaction has been constructed for the purpose of atomistic simulation of transition metals, which can account for experimental vacancy-formation energies and does not require an externally applied pressure to balance the Cauchy pressure.
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Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals
Murray S. Daw,Michael I. Baskes +1 more
TL;DR: In this article, a semi-empirical model of metals and impurities (embedded atom method) was proposed to make possible a static treatment of the brittle fracture of a transition metal in the presence of hydrogen.
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Electronic structure of primary solid solutions in metals
TL;DR: In this article, the Electronic Structure of Primary Solid Solution in Metals (ESSPSS) in metals is discussed. But the structure of primary solid solutions is not discussed.