Fig. 1. Volume ratios of MgO with NaCl-type structure under pressures at zero temperature, in comparison with the experimental data.模拟得到的零温下MgO岩盐结构的体积比率随压力的变化及和实验结果的比较

Fig. 2. Probable crystal structures of MgO (the large and small spheres represent magnesium and oxygen atoms, respectively): (a) B1; (b) B2; (c) B3; (d) B4; (e) B8₁; (f) B8₂; (g)P3m1. MgO晶体的可能结构(其中大球代表Mg原子, 小球代表O原子)　(a) B1; (b) B2; (c) B3; (d) B4; (e) B8₁; (f) B8₂; (g) P3m1

Fig. 3. Calculated relative enthalpies of MgO with B1, B2, B3, B4, B8₁, B8₂ and P3m1 phases as a function of pressure at zero temperature. 计算得到的MgO晶体在零温下的B1, B2, B3, B4, B8₁, B8₂和P3m1各可能结构的相对焓随压力的变化

Fig. 4. Calculated phonon spectra of MgO with B1 (a), B3 (b), B4 (c), B8₁ (d), B8₂ (e), P3m1 (f) and B2 (g) phases at 0 GPa and with B2 phase at 580 GPa (h). 计算得到的MgO晶体B1 (a), B3 (b), B4 (c), B8₁ (d), B8₂ (e), P3m1 (f)和B2 (g)结构在零压下的声子谱和B2结构在相变压力为580 GPa下的声子谱(h)

Fig. 5. Molecular dynamics calculated volume of MgO with NaCl-type structure as a function of temperature at zero pressure.分子动力学模拟得到的零压下的MgO岩盐结构的体积随温度的变化

Fig. 6. Molecular dynamics calculated total energy of MgO with NaCl-type structure as a function of temperature at zero pressure.分子动力学模拟得到的零压下的MgO岩盐结构的总能随温度的变化

Fig. 7. Molecular dynamics calculated melting phase diagram of MgO with NaCl-type structure as a function of pressure up to 150 GPa.分子动力学模拟得到的MgO岩盐结构压力达150 GPa的熔化相图