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高压下δ-Pu结构稳定性、力学性能与电子结构的密度泛函理
Alternative TitleDensity Functional Calculation of Structural Stability, Mechanical Properties and Electronic Structures of delta-Pu under High Pressure
朱芫江1; 高云亮1; 丁雄1; 李进平2
Source PublicationRARE METAL MATERIALS AND ENGINEERING
2018-05-01
Volume47Issue:5Pages:1503-1508
ISSN1002-185X
Abstract

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。

Other Abstract

The lattice constants,cohesive energy,mechanical property and electronic structure of δ-Pu at the ground state and high pressure were calculated by a plane wave pseudo-potential method based on the density functional theory.The result shows that δ-Pu is unstable at high pressure and the phase transition occurs at about 10 GPa.In addition,its structural stability decreases with increasing pressure.The calculated electronic structures indicate that the bonding abilities of the 5f and 6d electrons are enhanced,while the sp hybridization is weakened with the pressure increasing.The change in the bonding effect caused by the increase in pressure reveals the electronic mechanism of the pressure-induced phase transition of δ-Pu.

KeywordΔ-pu 密度泛函理论 Density Functional Theory 力学性能 Mechanical Property 电子结构 Electronic Structure 高压相变 High Pressure Phase Transition Delta-pu
Indexed BySCI ; CSCD
Language中文
WOS IDWOS:000434366800027
WOS Research AreaMaterials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
CSCD IDCSCD:6242784
ClassificationQ4
Ranking3
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/77494
Collection高温气体动力学国家重点实验室
Affiliation1.Rocket Force Univ Engn, Xian 710025, Shaanxi, Peoples R China
2.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
朱芫江,高云亮,丁雄,等. 高压下δ-Pu结构稳定性、力学性能与电子结构的密度泛函理[J]. RARE METAL MATERIALS AND ENGINEERING,2018,47(5):1503-1508.
APA 朱芫江,高云亮,丁雄,&李进平.(2018).高压下δ-Pu结构稳定性、力学性能与电子结构的密度泛函理.RARE METAL MATERIALS AND ENGINEERING,47(5),1503-1508.
MLA 朱芫江,et al."高压下δ-Pu结构稳定性、力学性能与电子结构的密度泛函理".RARE METAL MATERIALS AND ENGINEERING 47.5(2018):1503-1508.
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