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Calculation of the surface energy of bcc metals by using the modified embedded‐atom method
Surface and Interface Analysis, 2003Abstract The surface energies for 24 surfaces of bcc metals Li, Na, K, V, Nb, Ta, Cr, Mo, W and Fe have been calculated by using the modified embedded‐atom method. The results show that for most bcc metals the lowest surface energies correspond to the (110) surface, as predicted from the bcc lattice, and the highest surface energies ...
Jian-Min Zhang, Dou-Dou Wang, Ke-Wei Xu
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A modified embedded-atom method interatomic potential for the Fe–C system
Acta Materialia, 2006Abstract A modified embedded-atom method (MEAM) interatomic potential for the Fe–C binary system has been developed using previous MEAM potentials of Fe and C. The potential parameters were determined by fitting to experimental information on the dilute heat of solution of carbon, the vacancy–carbon binding energy and its configuration, the location ...
Byeong-Joo Lee
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A modified embedded-atom method interatomic potential for bismuth
Modelling and Simulation in Materials Science and Engineering, 2021Abstract A semi-empirical interatomic potential for the post-transition metal, bismuth, is developed based on the second nearest-neighbor modified embedded-atom method (MEAM). The potential reproduces a range of physical properties, such as the lattice constant, cohesive energy, elastic constants, vacancy formation energy, surface ...
Henan Zhou +4 more
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Multistate modified embedded atom method
Physical Review B, 2007A multireference state formalism for determining the functions for the modified embedded atom method (MEAM) is developed. This formalism eliminates almost all of the prior arbitrary choices in the MEAM function determination and replaces it with first-principles calculations of the MEAM electron densities, embedding energy, pair potential, and angular ...
M. I. Baskes +3 more
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The Journal of Physical Chemistry B, 2014
We compare six lithium potentials by examining their ability to predict coexistence properties and liquid structure using molecular dynamics. All potentials are of the embedded-atom method type. The coexistence properties we focus on are the melting curve, vapor pressure, saturated liquid density, and vapor-liquid surface tension.
Joseph R, Vella +3 more
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We compare six lithium potentials by examining their ability to predict coexistence properties and liquid structure using molecular dynamics. All potentials are of the embedded-atom method type. The coexistence properties we focus on are the melting curve, vapor pressure, saturated liquid density, and vapor-liquid surface tension.
Joseph R, Vella +3 more
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Modified analytic embedded atom method potential for chromium
Modelling and Simulation in Materials Science and Engineering, 2018Abstract In the present paper, we have developed a modified analytic embedded atom method potential for chromium. To solve the problem of a negative Cauchy relation for body-centered cubic metal at zero Kelvin temperature, a modification term is added to the total energy.
Keliang Yang +4 more
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Instability of hcp structures in modified embedded atom method
Modelling and Simulation in Materials Science and Engineering, 2002By performing isobaric-isothermal molecular dynamics simulations for Ti we have obtained the result that the `modified embedded atom method' potential creates stable structures different from the hcp structure, with a non-ideal c/a ratio that is experimentally stable. The hcp-to-bcc transformation at high temperature is reproduced.
K Mae +4 more
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Development of Modified Embedded Atom Method for Alkali Metals
Materials Science Forum, 2004The modified embedded atom method (MEAM) can describe the physical properties of bulk systems for a wide range of advanced engineering materials. However, the MEAM is found to return negative surface energy for Li(100), Li(110) and Li(111), if the relaxation of atomic positions on the surface is taken into account. In order to solve this problem, a new
Xiao Ying Yuan, Kunio Takahashi
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Calculation of the surface energy of FCC metals with modified embedded-atom method
Applied Surface Science, 2004The surface energies for 38 surfaces of fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Rh and Ir have been calculated by using the modified embedded-atom method. The results show that, for Cu, Ag, Ni, Al, Pb and Ir, the average values of the surface energies are very close to the polycrystalline experimental data.
Zhang Jian-Min, Ma Fei, Xu Ke-Wei
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Modified embedded-atom method potential for cadmium
Hyperfine Interactions, 2019The second nearest-neighbor modified embedded atom method (2NN MEAM) is a semi-empirical simulation technique designed to calculate materials properties of metallic and covalent solids. It is a strong candidate for calculation of site occupation, defect association, and diffusion mechanisms in intermetallic compounds, which would provide a tool for ...
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