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The thermoelastic properties of CaO over a wide range of pressure and
temperature are studied using density functional theory in the
generalized gradient approximation. The transition pressure taken
from the enthalpy calculations is 66.7GPa for CaO, which accords
with the experimental result very well. The athermal elastic moduli
of the two phases of CaO are calculated as a function of pressure up
to 200GPa. The calculated results are in excellent agreement with
existing experimental data at ambient pressure and compared
favourably with other pseudopotential predictions over the pressure
regime studied. It is also found that the degree of the anisotropy
rapidly decreases with pressure increasing in the B1 phase, whereas
it strongly increases as the pressure increases in the B2 phase. The
thermodynamic properties of the B1 phase of CaO are predicted using
the quasi-harmonic Debye model; the heat capacity and entropy are
consistent with other previous results at zero pressure. 相似文献
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高压下钙钛矿结构MgSiO3的分子动力学研究 总被引:1,自引:0,他引:1
利用分子动力学方法,研究了高温高压下钙钛矿结构MgSiO3的状态方程.研究表明,分子动力学模拟结果很好地再现了广泛温度和压强范围内钙钛矿结构MgSiO3的摩尔体积.温度300 K压强上升到120 GPa模拟的钙钛矿结构MgSiO3状态方程和有效的实验结果基本一致.在更高温度和更高压强下模拟的钙钛矿结构MgSiO3状态方程和他人的计算值吻合的很好.另外,还分别计算了温度300 K,900 K,1500 K和2500 K压强上升到120 GPa时MgSiO3的体积压缩率. 相似文献
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利用从头算场论结合局域密度近似和Troullier-Martins赝势,计算了MgO的声子散射曲线和热力学特性.计算结果和所有的有效实验值进行了比较,发现理论计算结果和实验结果吻合的很好. 相似文献
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