压力及杂质氢对金属锂弹性特性的影响

针对六角密堆金属锂16个原子超晶胞(supercell)、填隙一个氢原子的周期单元，采用基于密度泛函理论的平面波-赝势方法，研究了零温条件下压力及填隙氢掺杂对体系弹性性质的影响.结果表明氢掺杂导致体系的体模量增加.常压下掺杂体系的弹性常数C₁₁，C₃₃，C₆₆和C₁₂高于单质体系，剪切模量C₄₄有所下降，而C₁₃则与单质体系持平.压力作用下C₁₁，C₃₃和C₆₆一直大于单质体系，但C₁₂的值低于单质体系.在2GPa—4GPa压力区间内，弹性常数C₁₃呈反常变化，小于单质体系；在高压区掺杂体系的C₄₄和C₁₃则高于单质体系的相应量值，压力导致掺杂体系和单质体系之间剪切模的偏离加剧.掺杂体系在压力作用下依然保持压缩模的各向同性，具有和单质体系相似的特性. 关键词： 第一性原理 压力效应 弹性常数 金属锂

Influence of pressure and impurity hydrogen on the elastic property of metal lithium

The pressure effects on the elastic properties of lithium doped by hydrogen are studied using first-principles methods based on density functional theory. A supercell including 16 Li atoms in hcp lattice is constructed with a hydrogen atom interstitially doped in. The supercell is fully relaxed at 0K. The elastic properties of the stable lattice are studied. The result shows that the bulk modulus increases after hydrogen atom is added. The elastic constants C₁₁, C₃₃, C₆₆ and C₁₂ are larger than those of pure Li，while the shear modulus C₄₄ is smaller. The elastic constants increase with external pressure, with C₁₁, C₃₃ and C₆₆ larger than those of pure Li while C₁₂ being smaller. C₁₃ is abnormally lower than that of pure Li within the pressure range from 2GPa to 4GPa, while C₄₄ and C₁₃ are greater at higher pressure area. The discrepancy of shear modulus between the doped and the pure system is enhanced by external pressure. The analysis of anisotropy ΔW shows that the doped system maintains isotropic under external pressure as does pure Li.