摘要
基于固体与分子经验电子理论(EET),计算了金属钨的价电子结构及晶体中各键上的键能值,研究了相的空间键络分布及键能与熔点的关系。结果表明,钨晶胞中最强键(nA=0.43579)和次强键(nB=0.08562)交织构成了坚固的网状结构,使得晶体具有较高的硬度;最强键的键能EA=113.86587kJ/mol,使金属表现为较高的熔点。
Based on the empirical electron theory of solids and molecules（EET）,the valence electron structure and bond energy values on each bond in tungsten crystals were calculated.Moreover,the bond network distribution of phase space and the relationship between bond energy and melting point were studied.The results show that the tungsten crystal has the higher hardness because the strongest bond（nA=0.435 79）and the second strongest bond（nB=0.085 62）in W cell constitute a solid network structure.The metal W shows a higher melting point is attributed to the bond energy EA of the strongest bond is higher（113.865 87 kJ/mol）.
出处
《辽宁石油化工大学学报》
CAS
2010年第3期21-23,共3页
Journal of Liaoning Petrochemical University
关键词
钨
价电子结构
键络结构
键能
熔点
Tungsten
Valence electron structure
Bond network structure
Bond energy
Melting point
