太原科技大学学报
太原科技大學學報
태원과기대학학보
JOURNAL OF TAIYUAN UNIVERSITY OF SCIENCE AND TECHNOLOGY
2012年
4期
298-301
,共4页
第一性原理%La3MgNi14%微观结构%电子结构
第一性原理%La3MgNi14%微觀結構%電子結構
제일성원리%La3MgNi14%미관결구%전자결구
first principle%La3MgNi14%mierostructure%electronic structure
采用基于密度泛函的第一原理平面波赝势计算法,研究了La3MgNi14储氢合金的电子结构。结果表明：La3MgNi14的结构更趋向于形成La分散的S1结构。体系具有典型的金属性,在结合中以金属键为主。并由键布居及原子布居分析了个原子间的键性。
採用基于密度汎函的第一原理平麵波贗勢計算法,研究瞭La3MgNi14儲氫閤金的電子結構。結果錶明：La3MgNi14的結構更趨嚮于形成La分散的S1結構。體繫具有典型的金屬性,在結閤中以金屬鍵為主。併由鍵佈居及原子佈居分析瞭箇原子間的鍵性。
채용기우밀도범함적제일원리평면파안세계산법,연구료La3MgNi14저경합금적전자결구。결과표명：La3MgNi14적결구경추향우형성La분산적S1결구。체계구유전형적금속성,재결합중이금속건위주。병유건포거급원자포거분석료개원자간적건성。
The electronic structure of La3MgNi14 hydrogen storage alloy was studied by first-principle plane wave pseudo-potential method based on density functional theory. The results show that the structure of La3MgNi14 tends to be S1 structure, in which lanthanums are scattered to each other. The system combined by metallic bonds has typical metallic character. Meanwhile, the bond properties between atoms by bond populations and atomic popula- tions were analyzed.
