| 高压下ZrB_2的结构和热力学性质的第一性原理计算 |
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| 引用本文： | 周春,周晓林.高压下ZrB_2的结构和热力学性质的第一性原理计算[J].四川师范大学学报(自然科学版),2009,32(2). |
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| 作者姓名： | 周春 周晓林 |
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| 作者单位： | 四川师范大学,物理与电子工程学院,四川,成都610066 |
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| 摘 要： | 利用平面波赝势密度泛函理论计算了ZrB2的基本参数,包括晶格常数、体弹模量、体弹模量对压强的一阶导数,同时通过准谐德拜模型研究了ZrB2热力学性质,给出了不同压强和不同温度下的热容和德拜温度的计算值,发现热容随着压强增加而减小,德拜温度随压强增加而增加.
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| 关 键 词： | 第一性原理 弹性常数 热力学性质 |
First-principles Calculations for the Structure and Thermodynamic Properties of ZrB_2 Compound under High Pressure |
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| ZHOU Chun,ZHOU Xiao-lin.First-principles Calculations for the Structure and Thermodynamic Properties of ZrB_2 Compound under High Pressure[J].Journal of Sichuan Normal University(Natural Science),2009,32(2). |
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| Authors: | ZHOU Chun ZHOU Xiao-lin |
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| Institution: | College of Physics and Electronic Engineering;Sichuan Normal University;Chengdu 610066;Sichuan |
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| Abstract: | This paper uses the plane-wave pseudopotential density functional theory to calculate the equilibrium lattice parameters, including the lattice constant a and c,the bulk modulus B_0 and the first order derivative of bulk modulus to the pressure.The thermodynamic properties of ZrB_2 are obtained through the quasi-harmonic Debye model.It also calculates the heat capacities and the Debye temperatures at various temperatures and pressures.The results show that as the pressure increases,the heat capacity C_V dec... |
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| Keywords: | First-principles Elastic constants Thermodynamic properties |
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