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Showing 1 to 6 of 6 for “"modified embedded atom method"”.
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First Principles-Based Interatomic Potentials for Modeling the Body-Centered Cubic Metals V, Nb, Ta, Mo, and W
… depend crucially on high-quality classical interatomic potentials. This study constructs embedded-atom method (EAM) and modified embedded-atom method (MEAM) interatomic potentials for the body-centered cubic (bcc) metals V, Nb, Ta, Mo, and W from data generated by first-principles …
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Database optimization algorithm for empirical potentials
… affect the testing set errors. A new binary modified embedded-atom method functional form is developed for Ti-O interactions where O is in the dilute limit. The optimal Ti-O potential are tested against a variety of structure properties to verify the transferability of the potential. We …
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Nanoscale solidification of metals by atomistic simulations: From nucleation to nanostructural evolution
… Fe (bcc) and Mg (hcp) is studied by million-atom molecular dynamics (MD) utilizing the second nearest neighbor modified embedded atom method (2NN-MEAM) potentials. Spontaneous homogenous nucleation from the melt was produced without any influence of pressure, free surface effects and …
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Developing a new interatomic potential and atomistic study of NiTiHf
… addressing this shortcoming. Among computational methods, molecular dynamics (MD) simulation as an atomistic method offers comprehensive means to explore microstructural phenomena that govern the behavior of material. An essential requirement for performing MD simulations is interatomic potential …
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ATOMISTIC SIMULATION AND FIRST PRINCIPLES CALCULATION OF INTERFACIAL ENERGETICS OF GALVANIZED ADVANCED HIGH STRENGTH STEELS
… Galvanizing is a cost-effective processing method widely used in industry to improve the corrosion resistance of steels. For the galvanizing processes of AHSSs, Si and Mn can be selectively oxidized during annealing and their oxides are difficult to be reduced. The oxides will affect the …
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Energetics Calculation of {10-12} Twin Nucleation and Growth in Magnesium and Alloys using Density Functional Theory and Atomistic Simulation
… (HCP) structures. The influence of solute atoms such as aluminum (Al), zinc (Zn), and yttrium (Y) on {"10" "1" ̅"2" } twin nucleation and growth in magnesium alloys remains unclear. In this work, we perform energetics calculation for {"10" "1" ̅"2" } twin nucleation and growth using …