过渡金属氢化物TMH（TM=Mo、TC、RU）的显微组织、电子特性和力学性能的第一性原理研究

摘要

The structural, electronic and mechanical properties of transition metal hydrides (TMH, TM=Mo, Tc, Ru) are investigated by means of first principles calculation based on density functional theory with generalized gradient approximation. Among the five crystallographic structures that have been investigated, the cubic phase is found to be more stable than the hexagonal ones. A structural phase transition from ZB to WC in MoH, NaCl to NiAs in TcH and NaCl to ZB to NiAs in RuH is also predicted under high pressure. The calculated elastic constants indicate that all the three hydrides are mechanically stable at ambient pressure.%通过基于广义梯度近似密度泛函理论的第一性原理研究过渡金属氢化物 TMH(TM =Mo、TC、RU)的显微组织、电子特性和力学性能。在被研究的5个晶体结构中，立方结构比六方晶结构更稳定。预测了不同过渡金属氢化物在高压下的相结构转变，如：MoH中从ZB结构到WC结构的转变、在TcH中从NaCl结构到NiAs结构的转变以及在RuH中从NaCl结构到ZB结构再到NiAs结构的转变。弹性常数的计算表明：三种氢化物的力学性能在环境压力下是稳定的。