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采用第一性原理方法研究了钛合金化对Mg_2Ni及其氢化物储氢性能的影响。计算结果表明,在掺杂浓度为0~0.5的范围内,Ti优先占据Mg(6i)位,六方结构的固溶体合金Mg_((2-x))TixNi极易分解为立方结构的Mg3TiNi2和六方结构的Mg_2Ni组成的复合相。Ti的掺杂削弱了H原子和Ni原子间的相互作用,降低了其合金体系的吸氢反应焓,提高了Mg2Ni氢化物的解氢能力。
The first principle method was used to study the effect of Ti alloying on the hydrogen storage properties of Mg_2Ni and its hydrides. The calculated results show that Ti preferentially occupies Mg (6i) sites in the doping concentration range of 0 ~ 0.5, and the hexagonal solid solution alloy Mg_ (2-x) TixNi easily decomposes into cubic Mg3TiNi2 and hexagonal structure Of Mg 2 Ni composite phase. The doping of Ti weakens the interaction between H atom and Ni atom, reduces the enthalpy of hydrogen absorption reaction of the alloy system, and improves the hydrogen desorption ability of Mg2Ni hydride.