Results 121 to 130 of about 1,719 (142)
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A comparison between two semi-empirical interatomic potentials
Journal of Physics B: Atomic and Molecular Physics, 1977A simple connection between the Baylis pseudopotential and the Nikitin-Smirnov-Roueff potential is established. A semi-empirical potential is suggested for excited-state-ground-state atom pairs.
P Ranson, J Chapelle
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Philosophical Magazine, 2008
We investigate the application of embedded atom method (EAM) interatomic potentials in the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals Al and Cu. For this application, it is important that the EAM potential accurately reproduces melting properties and liquid structure, in addition to the crystalline ...
M I Mendelev, M J Kramer, Mark Asta
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We investigate the application of embedded atom method (EAM) interatomic potentials in the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals Al and Cu. For this application, it is important that the EAM potential accurately reproduces melting properties and liquid structure, in addition to the crystalline ...
M I Mendelev, M J Kramer, Mark Asta
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Neural network aided development of a semi-empirical interatomic potential for titanium
Computational Materials Science, 2020Abstract Artificial neural networks, utilizing machine learning techniques to uncover subtle and complex patterns in big data problems, are able to condense large amounts of computationally expensive density functional theory and ab initio results into classical force field potentials. However, in order to produce a computationally efficient network,
Doyl Dickel
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Electrochimica Acta, 2007
We present an efficient semi-empirical interatomic potential model for the intermetallic compounds of C15 Laves phase compounds, Al 2 M (M = Nd, Pr). The transferability of the TB parameters originally derived for the pure metals is confirmed. With the extension of model from the one which has been derived for pure metals, we can construct a potential ...
Kan Hachiya
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We present an efficient semi-empirical interatomic potential model for the intermetallic compounds of C15 Laves phase compounds, Al 2 M (M = Nd, Pr). The transferability of the TB parameters originally derived for the pure metals is confirmed. With the extension of model from the one which has been derived for pure metals, we can construct a potential ...
Kan Hachiya
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Nuclear Instruments & Methods in Physics Research B, 1992
Abstract An empirical many-body potential for GaAs is developed. General agreement is obtained between the experimental and predicted values of bulk GaAs properties and the energetics of small As, Ga and GaxAsy clusters. The potential is suitable for use in molecular dynamics computer codes for modelling atomic collisions in GaAs where low energy ...
Roger Smith
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Abstract An empirical many-body potential for GaAs is developed. General agreement is obtained between the experimental and predicted values of bulk GaAs properties and the energetics of small As, Ga and GaxAsy clusters. The potential is suitable for use in molecular dynamics computer codes for modelling atomic collisions in GaAs where low energy ...
Roger Smith
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A modified embedded atom method interatomic potential for the Cu–Ni system [PDF]
Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 2004 A semi-empirical interatomic potential, the MEAM, has been applied to obtain an interatomic potential for the Cu-Ni system, based on the previously developed potentials for pure Cu and Ni. The procedure for the determination of potential parameter values
Byeong-Joo Lee, Jae-Hyeok Shim
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A modified embedded atom method interatomic potential for silicon [PDF]
Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 2007 A semi-empirical interatomic potential for silicon has been developed, based on the modified embedded atom method formalism. This potential describes elastic, structural, point defect, surface, thermal (except melting point), and cluster properties as ...
Byeong-Joo Lee
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A modified embedded-atom method interatomic potential for Germanium [PDF]
Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 2008 A semi-empirical interatomic potential for germanium has been developed based on the modified embedded-atom method (MEAM) formalism. The new potential describes various fundamental physical properties of germanium: elastic, structural, point defect ...
Young-Han Shin, Byeong-Joo Lee
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Journal of Physics: Condensed Matter, 2022
Abstract High-entropy alloys (HEAs) hold promise as candidate structural materials in future nuclear energy systems. Body-centred cubic V-Ti-Ta-Nb HEAs have received extensive attention due to their excellent mechanical properties. In this work, the Finnis-Sinclair interatomic potential for quaternary V-Ti-Ta-Nb HEAs has been fitted ...
Rongyang Qiu +8 more
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Abstract High-entropy alloys (HEAs) hold promise as candidate structural materials in future nuclear energy systems. Body-centred cubic V-Ti-Ta-Nb HEAs have received extensive attention due to their excellent mechanical properties. In this work, the Finnis-Sinclair interatomic potential for quaternary V-Ti-Ta-Nb HEAs has been fitted ...
Rongyang Qiu +8 more
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A modified embedded atom method interatomic potential for carbon [PDF]
Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 2005 A semi-empirical interatomic potential for carbon has been developed, based on the modified embedded atom method formalism. The potential describes the structural properties of various polytypes of carbon, elastic, defect and surface properties of ...
Byeong-Joo Lee
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