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Physical mechanism of delta-delta '-epsilon phase stability in plutonium
Li, Chun-Mei; Johansson, Borje; Vitos, Levente; Li, CM (reprint author), Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China.; Li, CM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
2017-07-17
发表期刊SCIENTIFIC REPORTS
ISSN2045-2322
卷号7页码:-
摘要Based on first-principle calculations, we have systematically explored the nature of the elastic stability and the delta-delta'-epsilon phase transitions in pure Pu at high temperature. It is found that, both the electronphonon coupling and the spin fluctuation effects tend to decrease the tetragonal elastic constant (C') of delta-Pu, accounting for its anomalous softening at high temperature. The lattice thermal expansion together with the electron-phonon coupling can stiffen C' of epsilon-Pu, promoting its mechanical stability at high temperature. The delta-epsilon transition is calculated to take place around 750-800 K, and is dominated by the phonon vibration. The delta' intermediate phase is realized around 750 K mainly because of the thermal spin fluctuation.; Based on first-principle calculations, we have systematically explored the nature of the elastic stability and the delta-delta'-epsilon phase transitions in pure Pu at high temperature. It is found that, both the electronphonon coupling and the spin fluctuation effects tend to decrease the tetragonal elastic constant (C') of delta-Pu, accounting for its anomalous softening at high temperature. The lattice thermal expansion together with the electron-phonon coupling can stiffen C' of epsilon-Pu, promoting its mechanical stability at high temperature. The delta-epsilon transition is calculated to take place around 750-800 K, and is dominated by the phonon vibration. The delta' intermediate phase is realized around 750 K mainly because of the thermal spin fluctuation.
部门归属[li, chun-mei] shenyang normal univ, coll phys sci & technol, shenyang 110034, peoples r china ; [li, chun-mei] chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china ; [johansson, borje ; vitos, levente] kth royal inst technol, dept mat sci & engn, s-10044 stockholm, sweden ; [johansson, borje ; vitos, levente] uppsala univ, div mat theory, dept phys & astron, box 516, s-75120 uppsala, sweden ; [johansson, borje] dalian univ technol, sch phys & optoelect technol, dalian 116024, peoples r china ; [johansson, borje] dalian univ technol, coll adv sci & technol, dalian 116024, peoples r china ; [vitos, levente] wigner res ctr phys, res inst solid state phys & opt, pob 49, hu-1525 budapest, hungary
学科领域Multidisciplinary Sciences
资助者National Natural Science Foundation of China [11674233, 51301176]; China Postdoctoral Science Foundation [2014T70264, 2013M530133]; Liaoning Province Science Foundation [201602672]; Swedish Research Council; Swedish Foundation for strategic Research; Swedish Foundation for International Cooperation in Research and Higher Education; Hungarian Scientific Research Fund [OTKA 109570]
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/78039
专题中国科学院金属研究所
通讯作者Li, CM (reprint author), Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China.; Li, CM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
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GB/T 7714
Li, Chun-Mei,Johansson, Borje,Vitos, Levente,et al. Physical mechanism of delta-delta '-epsilon phase stability in plutonium[J]. SCIENTIFIC REPORTS,2017,7:-.
APA Li, Chun-Mei,Johansson, Borje,Vitos, Levente,Li, CM ,&Li, CM .(2017).Physical mechanism of delta-delta '-epsilon phase stability in plutonium.SCIENTIFIC REPORTS,7,-.
MLA Li, Chun-Mei,et al."Physical mechanism of delta-delta '-epsilon phase stability in plutonium".SCIENTIFIC REPORTS 7(2017):-.
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