Min-Jie Diwu, Xiao-Mian Hu. Isostructural phase transition of fcc Ce: Molecular dynamics simulations [J]. Acta Physica Sinica, 2019, 68(20): 203401-1
- Acta Physica Sinica
- Vol. 68, Issue 20, 203401-1 (2019)
Fig. 1. EAM potential for Ce: (a) The pair function Φ (r ij ) and the density function f (r ij ); (b) the embedded function F (ρ ).
Ce的EAM势 (a)对势函数和电子密度分布函数; (b)嵌入能函数
Fig. 2. The cold energy of fcc Ce calculated with the newly developed EAM potential.由本文EAM势得出的面心立方Ce的冷能曲线
Fig. 3. Generalized stacking fault energy and generalized twining fault energy curve for (a) α -Ce and (b) γ -Ce.
面心立方Ce中的广义层错能和广义孪晶能 (a) α -Ce; (b) γ -Ce
Fig. 4. Phonon density of states for FCC Ce.面心立方Ce的声子态密度
Fig. 5. The vibrational entropy S viband its change ΔS vibbetween two phases (the inset) plotted as functions of temperature.
α -Ce和γ -Ce两相的晶格振动熵S vib以及熵差ΔS vib (右下插图)随温度T 的变化
Fig. 6. Phonon dispersion relations for FCC Ce.面心立方Ce的声子色散谱
Fig. 7. Isotherms of FCC Ce: (a) NPT, pressure increased; (b) NPT, pressure decreased; (c) NVT.面心立方Ce的等温线 (a) NPT增压; (b) NPT减压; (c) NVT
Fig. 8. The path of Ce γ →α and α →γ phase transition.
Ce的γ →α 和α →γ 相变路径
Fig. 9. Radial distribution function for zero pressure (black), the A state (red), and the B state (blue) pointed in Fig.7 .
零压以及图7 中A , B 两点状态的径向分布函数
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Table 1.
EAM predicted properties of Ce lattice in comparison with experimental and ab initiodata.
面心立方Ce的基本性质的EAM计算值与实验和第一性原理结果的比较
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Table 2.
Calculated formation energy of lattice defectsin γ-Ce and α-Ce.
γ-Ce and α-Ce中晶体缺陷的形成能
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