朱芫江,高云亮,李进平.高压下δ-Pu性质和相变的密度泛函理论计算[J].稀有金属材料与工程,2018,47(5):1503~1508.[Zhu Yuanjiang,Gao Yunliang,Li Jinping.Density function calculations of properties and phase transition of δ-Pu under high pressure[J].Rare Metal Materials and Engineering,2018,47(5):1503~1508.]
高压下δ-Pu性质和相变的密度泛函理论计算
投稿时间:2016-05-17  修订日期:2017-01-05
中文关键词:  δ-Pu  密度泛函理论  力学性能  电子结构  高压相变
基金项目:国家自然科学基金资助(项目号11472280)
中文摘要:
      采用密度泛函理论框架下的赝势平面波法,计算了δ-Pu在基态和高压下的晶格常数、结合能、力学性能以及电子结构。计算结果表明δ-Pu为高压不稳定相,在10GPa左右就会发生相变,且随压强增大,其结构稳定性降低。通过对电子结构的分析,发现随压强的增大,5f和6d电子的成键能力增强,但sp杂化作用减弱。压强增大导致的成键作用变化,揭示了δ-Pu高压相变的电子机制。
Density function calculations of properties and phase transition of δ-Pu under high pressure
英文关键词:δ-Pu  density function theory  mechanical property  electronic structure  high pressure phase transition  
英文摘要:
      The lattice constants, cohesive energy, mechanical property and electronic structure of δ-Pu at ground state and high pressure are calculated by a plane wave pseudo-potential method within the framework of density function theory. It shows that δ-Pu is unstable under high pressure and the phase transition happens at about 10GPa, besides, its structural stability decreases with the increase of pressure. The calculated electronic structures indicate that the bonding abilities of 5f and 6d electrons enhance, while the sp hybridization weakens with the increase of pressure. The change of bonding effect caused by the increase of pressure reveals the electronic mechanism of pressure-induced phase transition of δ-Pu.
作者单位E-mail
朱芫江 火箭军工程大学 ksnyxjsc@126.com 
高云亮 火箭军工程大学  
李进平 中国科学院力学研究所  
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