The quasicontinuum method: Overview, applications and current directions
Abstract The Quasicontinuum (QC) Method, originally conceived and developed by Tadmor,
Ortiz and Phillips [1] in 1996, has since seen a great deal of development and application by …
Ortiz and Phillips [1] in 1996, has since seen a great deal of development and application by …
Equilibrium vacancies and thermophysical properties of metals
Y Kraftmakher - Physics Reports, 1998 - Elsevier
Despite a significant progress in studies of point defects, some important problems have not
received unambiguous solutions. One of the most practically important questions relates to …
received unambiguous solutions. One of the most practically important questions relates to …
Observations of grain-boundary phase transformations in an elemental metal
The theory of grain boundary (the interface between crystallites, GB) structure has a long
history and the concept of GBs undergoing phase transformations was proposed 50 years …
history and the concept of GBs undergoing phase transformations was proposed 50 years …
Interatomic potentials for atomistic simulations of the Ti-Al system
Semiempirical interatomic potentials have been developed for Al, α− Ti, and γ− TiAl within
the embedded atom method (EAM) formalism by fitting to a large database of experimental …
the embedded atom method (EAM) formalism by fitting to a large database of experimental …
An embedded-atom potential for the Cu–Ag system
PL Williams, Y Mishin, JC Hamilton - Modelling and Simulation in …, 2006 - iopscience.iop.org
A new embedded-atom method (EAM) potential has been constructed for Ag by fitting to
experimental and first-principles data. The potential accurately reproduces the lattice …
experimental and first-principles data. The potential accurately reproduces the lattice …
Atomistic modeling of interfaces and their impact on microstructure and properties
Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …
structure and properties of crystalline defects, and to physical mechanisms of many …
Atomistic modeling of the γ and γ′-phases of the Ni–Al system
Y Mishin - Acta Materialia, 2004 - Elsevier
A new embedded-atom potential has been developed for Ni3Al by fitting to experimental
and first-principles data. The potential describes lattice properties of Ni3Al, point defects …
and first-principles data. The potential describes lattice properties of Ni3Al, point defects …
[BOOK][B] Handbook of materials modeling
S Yip - 2007 - books.google.com
The first reference of its kind in the rapidly emerging field of computational approachs to
materials research, this is a compendium of perspective-providing and topical articles written …
materials research, this is a compendium of perspective-providing and topical articles written …
Grain boundary energies in body-centered cubic metals
Atomistic simulations using the embedded atom method were employed to compute the
energies of 408 distinct grain boundaries in bcc Fe and Mo. This set includes grain …
energies of 408 distinct grain boundaries in bcc Fe and Mo. This set includes grain …
Thermal expansion of single wall carbon nanotubes
We have developed an analytical method to determine the coefficient of thermal expansion
(CTE) for single wall carbon nanotubes (CNTs). We have found that all CTEs are negative at …
(CTE) for single wall carbon nanotubes (CNTs). We have found that all CTEs are negative at …