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Modified embedded-atom method interatomic potentials for the Ti–C and Ti–N binary systems
Acta Materialia, 2008 Modified embedded-atom method (MEAM) interatomic potentials for the Ti-C and Ti-N binary systems have been developed using previously developed MEAM potentials of Ti, C and N.
Young-Min Kim, Byeong-Joo Lee
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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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A modified embedded-atom method interatomic potential for the Fe–H system
Acta Materialia, 2007 A modified embedded-atom method (MEAM) interatomic potential for the Fe-H binary system has been developed using previously developed MEAM potentials of Fe and H. The potential parameters were determined by fitting to experimental data on the dilute heat
Byeong-Joo Lee
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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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A modified embedded atom method interatomic potential for alloy SiGe
Chemical Physics Letters, 2010We fit a new alloy potential for the SiGe system utilizing existing state of the art MEAM potentials for the Si and Ge elements. The SiGe alloy model was fitted to heats of mixing and deviations from Vergard’s law using three sets of ab initio data points for the zinc-blende structure and one set of ab initio values for nine different SiGe alloy ...
Gregory Grochola +2 more
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Improved modified embedded-atom method potentials for gold and silicon
Modelling and Simulation in Materials Science and Engineering, 2009The modified embedded-atom method interatomic potentials for pure gold and pure silicon are improved in their melting point and latent heat predictions, by modifying the multi-body screening function and the equation of state function. The fitting of the new parameters requires rapid calculations of melting point and latent heat, which are enabled by ...
Ryu, SH Ryu, Seunghwa +3 more
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