Theory of lattice-dynamical properties of compressed solids.
Theory of lattice-dynamical properties of compressed solids.
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压缩固体的晶格动力学性质理论。
DOI：
10.1103/physrevb.31.1844
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发表时间：
1985
期刊：
影响因子：
--
通讯作者：
Nakamura
中科院分区：
文献类型：
--
作者：
Nagara;Nakamura
Thomas-Fermi-Dirac 统计模型被推广用于处理压缩固体的机械和热性能，其中在松饼罐近似中考虑了周期性晶格的影响。一般的晶格动力学理论以相同的近似形式提出，其中对动力学矩阵的核心效应与统计模型一致地处理。给出了弹性常数、德拜温度、Gr'uneisen 常数和熔化温度的计算结果，覆盖了较宽的密度范围。本理论特别针对正常密度下的声子谱进行了检验，与 Al 的实验吻合得很好。
The Thomas-Fermi-Dirac statistical model is generalized to treat the mechanical and thermal properties of compressed solids where the effect of the periodic lattice is taken into account in the muffin-tin approximation. A general lattice-dynamical theory is presented in the same approximation, where the core effect on the dynamical matrix is treated consistently with the statistical model. Calculated results are given for the elastic constants, the Debye temperature, the Gr\"uneisen constant, and the melting temperature for Al and partly for Fe covering a wide range of density. The present theory has been examined particularly for phonon spectra at the normal density, and is in good agreement with the experiments for Al.