Journal ArticleDOI
Analytic embedded atom method model for bcc metals
R. A. Johnson,D. J. Oh +1 more
TLDR
In this paper, the requirements for fitting bcc metals within the EAM format are discussed and, for comparative purposes, a general embedding function is defined and an analytic first-and second-neighbor model is presented.Abstract:
The requirements for fitting bcc metals within the EAM format are discussed and, for comparative purposes, the EAM format is cast in a normalized form. A general embedding function is defined and an analytic first- and second-neighbor model is presented. The parameters in the model are determined from the cohesive energy, the equilibrium lattice constant, the three elastic constants, and the unrelaxed vacancy formation energy. Increasing the elastic constants, increasing the elastic anisotropy ratio, and decreasing the unrelaxed vacancy formation energy favor stability of a close-packed lattice over bcc. A stable bcc lattice relative to close packing is found for nine bcc metals, but this scheme cannot generate a model for Cr because the elastic constants of Cr require a negative curvature of the embedding function.read more
Citations
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Computer simulation of point defect properties in dilute Fe—Cu alloy using a many-body interatomic potential
TL;DR: In this paper, a set of many-body interatomic potentials has been developed for the Fe-Cu system, including modifications to ensure suitability for simulating atomic collisions at high energy.
Journal ArticleDOI
The radiation damage tolerance of ultra-high strength nanolayered composites
TL;DR: In this article, the experimental and atomistic modeling results from a Cu-Nb nanolayered composite are presented to highlight the roles of nanostructuring length scales and the response of interfaces to ion collision cascades in designing composite materials with high radiation damage tolerance.
Journal ArticleDOI
An overview of interface-dominated deformation mechanisms in metallic multilayers
Jian Wang,Amit Misra +1 more
TL;DR: In this paper, the authors show that the atomic structure of the interface leads to low interface shear strength in non-coherent fcc-bcc nanolayered composites such as Cu-Nb.
Journal ArticleDOI
Defect production, annealing kinetics and damage evolution in α-Fe: An atomic-scale computer simulation
N. Soneda,T. Diaz de la Rubia +1 more
TL;DR: In this paper, a combination of molecular dynamics and kinetic Monte Carlo (KMC) simulations is used to calculate the damage production efficiency and the fraction of freely migrating defects in α-Fe at 600 K.
Journal ArticleDOI
Phase stability in the Fe–Ni system: Investigation by first-principles calculations and atomistic simulations
Yuri Mishin,Michael J. Mehl,Dimitrios A. Papaconstantopoulos,Dimitrios A. Papaconstantopoulos +3 more
TL;DR: In this paper, a semi-empirical interatomic potential has been developed for the Fe-Ni system by fitting to experimental data and the results of the linearized augmented plane wave (LAPW) calculations.
References
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Book
Introduction to solid state physics
TL;DR: In this paper, the Hartree-Fock Approximation of many-body techniques and the Electron Gas Polarons and Electron-phonon Interaction are discussed.
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.
Book
Single Crystal Elastic Constants and Calculated Aggregate Properties. A Handbook
Gene Simmons,Herbert F. Wang +1 more
TL;DR: In this paper, the authors present data on the elastic properties of single crystals collected from the literature through mid-1970 and the elastic property of isotropic aggregates which are calculated according to the schemes of Voigt and Reuss for all materials, and Hashin and Shtrikman for materials with cubic symmetry.
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