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- W2071330690 abstract "At ambient conditions Be and Mg have hcp structure with non‐ideal c/a ratio. This does not allow using the simple, spherically symmetric potential in MD simulations. The Modified Embedded Atom Model (MEAM) accounting for local environment and angular forces has been applied to MD simulation of thermodynamic and mechanical properties of Be and Mg. Parameters of the MEAM have been fitted to available data on the bulk and microscopic properties at ambient conditions. Bulk and shear moduli of monocrystalline materials have been calculated as functions of pressure. Ab‐initio (DFT) calculations have been carried out to obtain pressure dependence of elastic constants. Result of MD and ab‐initio calculations have been averaged to obtain the values for polycrystalline materials and have been compared with experimental data and phenomenological models." @default.
- W2071330690 created "2016-06-24" @default.
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- W2071330690 date "2008-01-01" @default.
- W2071330690 modified "2023-10-16" @default.
- W2071330690 title "MOLECULAR DYNAMICS SIMULATION OF THERMODYNAMIC AND MECHANICAL PROPERTIES OF BE AND MG" @default.
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- W2071330690 doi "https://doi.org/10.1063/1.2833037" @default.
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