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• W1976869103 abstract "The crystal structure of the simple cubic phase in calcium is investigated by first-principles molecular dynamics simulations at pressure of 40 GPa and at temperatures of 300 and 10 K. For the k -point sampling over the Brillouin zone, at least 3 ×3 ×3 k -points are required to achieve reliable dynamic behavior of the simulation cell consisting of 4 ×4 ×4 simple cubic primitive cells. As a result of the simulation, a dynamically fluctuating simple cubic lattice emerges at 300 K. The dynamic structure is distorted slightly from the cubic lattice at 10 K, which is consistent with previous experimental observations. A static crystal structure obtained by reducing the particle velocities in the course of the simulation becomes an orthorhombic structure, which is far from the simple cubic structure. Our molecular dynamics study indicates that thermal contribution is crucial for a discussion about the emergence of the simple cubic calcium." @default.
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• W1976869103 date "2012-12-15" @default.
• W1976869103 modified "2023-09-24" @default.
• W1976869103 title "First-Principles Molecular Dynamics Simulation for Calcium under High-Pressure: Thermodynamic Effect on Simple Cubic Structure" @default.
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• W1976869103 doi "https://doi.org/10.1143/jpsj.81.124601" @default.
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