Shock-induced metallization of polystyrene along the principal Hugoniot investigated by advanced thermal density functionals
Shock-induced metallization of polystyrene along the principal Hugoniot investigated by advanced thermal density functionals
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DOI：
10.1103/physrevb.107.155116
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发表时间：
2023-04
影响因子：
3.7
通讯作者：
R. M. Goshadze;V. Karasiev;D. Mihaylov;S. X. Hu
中科院分区：
文献类型：
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作者：
R. M. Goshadze;V. Karasiev;D. Mihaylov;S. X. Hu
使用最近开发的热强约束和适当规范的拉普拉斯算子在维也纳从头算模拟包（VASP）中实现的密度泛函理论框架内的（T-SCAN-L）依赖的元广义梯度近似交换相关（XC）密度泛函1和热杂化XC密度泛函（KDT 0）2表明包含热效应和非均匀性效应对于精确预测冲击压缩过程中的结构演化和相应的绝缘体-金属转变（IMT）至关重要。计算的光学反射率作为IMT的指标与实验数据雅阁较好。3在过去的十年中，实验和从头计算模拟结果之间的差异被多次报道。4-6在冲击波阵面后面的受冲击材料的状态方程满足Rankine-Hugoniot方程
Use of a recently developed thermal strongly constrained and appropriately normed Laplacian (T-SCAN-L)-dependent meta-general-ized gradient approximation exchange correlation (XC) density functional 1 and thermal hybrid XC density functional (KDT0) 2 within the framework of density functional theory as implemented in Vienna ab-initio simulation package (VASP) to show that the inclusion of thermal and inhomogeneity effects is crucial for accurate prediction of structural evolution and corresponding insulator–metal transition (IMT) during shock compression. Optical reflectivity calculated as an indicator of IMT is in perfect accord with experimental data. 3 The discrepancy between experiment and ab-initio simulation results was reported several times during last decade. 4–6 The equation of state (EOS) of shocked material just behind the shock front satisfies the Rankine–Hugoniot equation