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高壓下δ-Pu性質(zhì)和相變的密度泛函理論計(jì)算
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火箭軍工程大學(xué),火箭軍工程大學(xué),中國(guó)科學(xué)院力學(xué)研究所

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中圖分類號(hào):

O641

基金項(xiàng)目:

國(guó)家自然科學(xué)基金資助(項(xiàng)目號(hào)11472280)


Density function calculations of properties and phase transition of δ-Pu under high pressure
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Affiliation:

Rocket Force University of Engineering,Xi’an,Rocket Force University of Engineering,Xi’an,State Key Lab of High Temperature Gas Dynamics,Institute of Mechenicals,Chinese Academic of Science

Fund Project:

The National Natural Science Foundation of China (General Program, Key Program, Major Research Plan)

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    摘要:

    采用密度泛函理論框架下的贗勢(shì)平面波法,計(jì)算了δ-Pu在基態(tài)和高壓下的晶格常數(shù)、結(jié)合能、力學(xué)性能以及電子結(jié)構(gòu)。計(jì)算結(jié)果表明δ-Pu為高壓不穩(wěn)定相,在10GPa左右就會(huì)發(fā)生相變,且隨壓強(qiáng)增大,其結(jié)構(gòu)穩(wěn)定性降低。通過(guò)對(duì)電子結(jié)構(gòu)的分析,發(fā)現(xiàn)隨壓強(qiáng)的增大,5f和6d電子的成鍵能力增強(qiáng),但sp雜化作用減弱。壓強(qiáng)增大導(dǎo)致的成鍵作用變化,揭示了δ-Pu高壓相變的電子機(jī)制。

    Abstract:

    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.

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朱芫江,高云亮,李進(jìn)平.高壓下δ-Pu性質(zhì)和相變的密度泛函理論計(jì)算[J].稀有金屬材料與工程,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.]
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  • 收稿日期:2016-05-17
  • 最后修改日期:2017-01-05
  • 錄用日期:2017-02-21
  • 在線發(fā)布日期: 2018-06-08
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