摘要
采用第一性原理方法研究了钛合金化对Mg2Ni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Mg2Ni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 effects of Ti alloying on Mg2 Ni hydrogen storage alloy and corresponding hydrides were investigaged.The results indicate that Ti preferentially occupy the Mg（6i）site as the doping concentration in the range from 0to 0.5.The solid solution alloys Mg2x TixNi with the hexagonal structure is easily decomposed into the complex phase with bcc structure Mg_3TiNi2 and hexagonal structure Mg2 Ni.The Ti-doping can weaken the interaction between H and Ni atoms and reduce the enthalpy of hydrogen absorbing of the alloy system.Therefore,the ability of the solution of hydrogen for Mg2 Ni hydride can be improved.
出处
《特种铸造及有色合金》
CAS
CSCD
北大核心
2016年第4期341-345,共5页
Special Casting & Nonferrous Alloys
基金
科技部国际科技合作项目(2011DFA50520
2014DFA50320)
国家自然科学基金资助项目(51204147
51274175)
山西省国际科技合作项目(2013081017
2012081013)
山西省回国留学人员科研资助项目(2013-81)
山西省研究生教育创新项目(2015SY51)
