共查询到18条相似文献,搜索用时 156 毫秒
1.
2.
采用基于第一性原理的赝势平面波方法系统地计算了二氧化铈固体基态的晶格结构,体积模量和弹性系数。与实验数据比较表明,Wu-Cohen广义密度梯度近似理论预测出的晶格常数比局部密度近似和Perdew-Wang广义密度梯度近似的更为准确。我们利用Wu-Cohen近似计算出的结构参数和力学常数,确定了Debye温度,并采用IDebye模型预测了二氧化铈固体的热膨胀系数和等压热容。与实验数据比较表明,理论预测出的热膨胀系数和热容与实验数据吻合得较好。 相似文献
3.
固态氩弹性性质的量子力学从头计算 总被引:1,自引:1,他引:0
本文从量子力学第一性原理出发,用平面波赝势 (PWP)结合广义梯度近似(GGA)密度泛函理论方法,计算了零温下固态氩晶体0~82 GPa压力范围内的弹性性质,体系电子-离子相互作用采用硬赝势描述.计算结果与静高压实验数据良好相符,通过计算表明采取合理的方法和计算参数,惰性气体固态晶体高压下的力学性质可以比较准确地计算出来,这可为实验上难于进行研究的物质提供有意义的参考. 相似文献
4.
利用第一性原理平面波赝势密度泛函理论研究TiO2的结构,其零温零压下的晶格常数和常温下的体弹模量及其对压强的一阶导数的计算结果与实验值和其他理论计算结果相符.通过准谐德拜模型,获得了相对晶格常数、相对体积、体弹模量、热膨胀系数、热容与温度和压强的关系. 相似文献
5.
6.
在金属等温体积模量和冲击波动态压缩实验数据基础上,利用胡-经(HJ)方法计算了57 种金属材料在Born-Mayer(BM)模型中冷压参数q 和Q,同时提出了在没有足够实测冲击波数据前提下结合零温 Thomas-Fermi(TF)模型与低压实验数据计算冷压参数的试探法。组合Faussurier 电子热压模型、Cowan 离子热压模型和以上方法得到的冷压拟合式,通过对Be、Co 和Pb 的计算和实验的冲击绝热数据的对比,分析了HJ 法与综合优选法得到的q 和Q 之间的差异。进一步计算了Sr、Ba 和Sm 材料沿冲击绝热曲线上的热力学量,通过与相应的实测结果以及与其他模型对比来评估HJ 冷压方程的精度。 相似文献
7.
利用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了LiH在零温零压下的晶格常数、体弹模量,计算结果与实验值和其他理论计算值符合得较好.通过准谐德拜模型计算了LiH在压强为0-80GPa、温度为0-2000K范围内,体积膨胀率、热涨系数、德拜温度及定容热容随压强和温度的变化关系.最后,以代数方法(AM)和势能变分法(PVM)为基础,运用统计热力学理论计算了LiH分子内部运动对体系热力学性质的影响. 相似文献
8.
9.
10.
11.
利用第一性原理平面波赝势密度泛函理论, 并结合准谐德拜模型, 计算了立方萤石结构ErH2在不同温度和压强下的体积、热膨胀系数、体弹模量和等体热容等弹性性质及热力学性质。在温度高于1 100 K的条件下,计算出的等体热容趋近于Dulong-Petit极限。得到了绝对零度、零压强下ErH2的该结构的晶格常数为0.523 2 nm,与实验值0.523 0 nm非常接近。由不同的原胞体积得出了该体系的单点能与原胞体积的关系的数据;从计算出的高压下的弹性常数,根据立方晶系的力学稳定性条件,推断出立方萤石结构ErH2的相变压力约为20 GPa。 相似文献
12.
Structural, electronic, elastic and thermal properties of Mg2Si 总被引:1,自引:0,他引:1
Benhai Yu Qingbin Tang Chunlei Wang Deheng Shi 《Journal of Physics and Chemistry of Solids》2010,71(5):758-2076
First-principles calculations of the lattice parameter, electron density maps, density of states and elastic constants of Mg2Si are reported. The lattice parameter is found to differ by less than 0.8% from the experimental data. Calculations of density of states and electron density maps are also performed to describe the orbital mixing and the nature of chemical bonding. Our results indicate that the bonding interactions in the Mg2Si crystal are more covalent than ionic. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the plane-wave pseudopotential method, is applied to study the elastic, thermal and vibrational effects. The variations of bulk modulus, Grüneisen parameter, Debye temperature, heat capacity Cv, Cp and entropy with pressure P up to 7 GPa in the temperature interval 0-1300 K have been systemically investigated. Significant differences in properties are observed at high pressure and high temperature. When T<1300 K, the calculated entropy and heat capacity agree reasonably with available experimental data. Therefore, the present results indicate that the combination of first-principles and quasi-harmonic Debye model is an efficient approach to simulate the behavior of Mg2Si. 相似文献
13.
14.
First-principles calculation of elastic and thermodynamic properties of Ni2MnGa Heusler alloy 下载免费PDF全文
The equilibrium lattice parameter, heat capacity, thermal expansion coefficient and bulk modulus of Ni 2 MnGa Heusler alloy are successfully obtained using the first-principles plane-wave pseudopotential (PW-PP) method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus B and temperature T up to 800 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure and decreases with increasing temperature. The pressure dependence of heat capacity C v and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperature of Ni 2 MnGa is determined from the non-equilibrium Gibbs function. Our calculated results are in excellent agreement with the experimental data. 相似文献
15.
In the Ziman formulation for the electrical properties of liquid metals, the resistivity depends on an average of the product of the structure factor and the pseudopotential. Ascarelli, Harrison and Paskin have derived a relationship for small wave vector between the structure factor and the pseudopotential for liquid metals such as the alkali metals. This formulation has been used over the entire range of wave vector (k = 0 to 2k F). The resistivities of Na, K, Rb and Cs calculated with no adjustable parameters are within 25% of the observed values, while Li is underestimated by about a factor of five. The temperature dependencies of all but Li (which is anomalously non-linear) are in similar agreement with experiments made at constant volume. 相似文献
16.
利用基于密度泛函理论的第一性原理平面波赝势方法 并结合准谐徳拜模型研究了NaCl结构的TiC在高压下的弹性性质、电子结构和热力学性质. 计算所得零温零压下的晶格常数、体弹模量及弹性常数与实验值符合得很好. 零温下弹性常数和弹性模量随压强增大而增大. 通过态密度和电荷密度的分析, Ti-C键随压强增大而增强. 运用准谐德拜模型, 成功计算了TiC在高温高压下的体弹模量、熵、热膨胀系数、徳拜温度、 Grüneisen参数和比热容. 结果表明压强对体弹模量、热膨胀系数和徳拜温度的影响大于温度对其的影响. 热容随着压强升高而减小, 在高温高压下, 热容接近Dulong-Petit极限. 相似文献
17.
First-principles calculations of the crystal structures of rhenium diboride (ReB2) have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values are in very good agreement with experimental data as well as with some of the existing model calculations. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained with the first-principles calculations, is applied to the study of the thermal and vibrational effects. The structural parameters, thermal expansions, heat capacities, Grüneisen parameters and Debye temperatures dependence on the temperature and pressure are obtained in the whole pressure range from 0 to 70 GPa and temperature range from 0 to 2000 K as well as compared with available data. 相似文献
18.
用赝势微扰法计算了GaAs,GaP和Ga[As1-xPx]合金的能带。赝势选择的原则是使计算所得直接能隙和间接能隙与实验值相符合。计算结果表明,不但能带次序准确,而且与室温下的实验值符合得很好。基于由GaAs到GaP晶格常数和赝势是线性变化的假设,计算了GaP含量为20%,50%和80%时Ga[As1-xPx]合金的能带。当GaP含量为41%时,直接能隙和间接能隙相等,这一数值刚好是Spitzer和Fenner的实验值的平均值。此时,由于很好满足光激射器p-n结所要求的条件,因此可望在光激射器中得到应用,它们的能带也就有一定的参考价值。 相似文献