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基于第一性原理的密度泛函理论及准谐德拜模型方法,研究了高压下过渡金属化合物WSe2晶体结构、弹性性质和热力学性质。计算得到的零温零压下WSe2晶体平衡晶格常数、体弹模量、弹性常数和实验符合得很好;压力下的WSe2晶体的晶格常数及弹性常数计算结果表明,WSe2晶体的c轴向比a轴向对压力更敏感,在压强小于20 GPa的情况下,随压强的增加,c轴向晶格常数比a轴向晶格常数减小得快;与弹性相关量的计算结果显示,在0—50 GPa的压力范围内,WSe2晶体表现为脆性,增加压强能够增加WSe2晶体的硬度,WSe2晶体结合力倾向于离子共价键,是非中心力场固体;WSe2晶体的定压、定体热容及热膨胀系数的计算结果表明,一定温度下WSe2晶体的定压、定体热容及热膨胀系数均随压强增大而减小,温度越高,压强对定体热容的影响越小,对定压热容的影响仍比较明显。
Abstract：Based on the first-principles density functional theory and the quasi-harmonic Debye model method, the crystal structure, elastic properties and thermodynamic properties of the transition metal compound WSe2 are studied under high pressure. The calculated results of equilibrium lattice constant, bulk modulus and elastic constant of WSe2 crystal are in agreement with experimental results at 0 K and 0 GPa. The calculated results of lattice constant and elastic constant of WSe2 crystal under pressure show that the c axis of WSe2 crystal is more sensitive to pressure than a axis. When the pressure is less than 20 GPa, the c axis lattice constant decreases much faster than the a axis lattice constant with the increase of pressure. The results of the elasticity-relevant properties reveal that WSe2 crystal is mechanically stable and behaves in a brittle manner and non-central force solid within pressure range from 0 GPa to 50 GPa. Increasing the pressure can increase the hardness of WSe2 crystal. The binding force of WSe2 crystal tends to be the ionic-covalent bond. Calculated values of the heat capacity and thermal expansion coefficient indicate that the constant pressure heat capacity, constant volume heat capacity and expansion coefficient of WSe2 all decrease with the increase of pressure at a certain temperature. The higher the temperature is, the smaller the influence of the pressure on the heat capacity at constant volume is, and the influence of the pressure on the heat capacity at constant pressure is still obvious.
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基本信息:
中图分类号:O469
引用信息:
[1]李继弘.过渡金属化合物WSe_2晶体结构、弹性和热力学性质的第一性原理研究[J].陇东学院学报,2026,37(02):8-15.
基金信息:
陇东学院横向科研项目“新能源动力废旧电池材料的再生利用研究”(HXZK2443)
2026-03-15
2026-03-15