Abnormal lattice contraction of plutonium hydrides studied by first-principles calculations

doi:10.1088/1674-1056/22/3/037103

中国物理B ›› 2013, Vol. 22 ›› Issue (3): 37103-037103.doi: 10.1088/1674-1056/22/3/037103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Abnormal lattice contraction of plutonium hydrides studied by first-principles calculations

敖冰云^a, 史鹏^a, 郭咏^b, 高涛^b

a Science and Technololgy on Surface Physics and Chemistry Laboratory, Mianyang 621907, China;
b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

收稿日期:2012-08-09 修回日期:2012-09-18 出版日期:2013-02-01 发布日期:2013-02-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 20971114).

Abnormal lattice contraction of plutonium hydrides studied by first-principles calculations

Ao Bing-Yun (敖冰云)^a, Shi Peng (史鹏)^a, Guo Yong (郭咏)^b, Gao Tao (高涛)^b

a Science and Technololgy on Surface Physics and Chemistry Laboratory, Mianyang 621907, China;
b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2012-08-09 Revised:2012-09-18 Online:2013-02-01 Published:2013-02-01
Contact: Ao Bing-Yun, Gao Tao E-mail:aobingyun24@yahoo.com.cn;gaotao@scu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 20971114).

摘要/Abstract

摘要： Pu can be loaded with H forming complicated continuous solid solutions and compounds, and causing remarkable electronic and structural changes. Full potential linearized augmented plane wave methods combining with Hubbard parameter U and the spin-orbit effects are employed to investigate the electronic and structural properties of stoichiometric and non-stoichiometric face-centered cubic Pu hydrides (PuH_x, x=2, 2.25, 2.5, 2.75, 3). The decreasing trend with increasing x of the calculated lattice parameters is in reasonable agreement with the experimental findings. A comparative analysis of the electronic-structure results for a series of PuH_x compositions reveals that the lattice contraction is resulted from the associated effects of the enhanced chemical bonding and the size effects involving the interstitial atoms. We find that the size effects are the driving force for the abnormal lattice contraction.

关键词: plutonium, density functional theory, strongly correlated electron system, crystal structure

Abstract: Pu can be loaded with H forming complicated continuous solid solutions and compounds, and causing remarkable electronic and structural changes. Full potential linearized augmented plane wave methods combining with Hubbard parameter U and the spin–orbit effects are employed to investigate the electronic and structural properties of stoichiometric and non-stoichiometric face-centered cubic Pu hydrides (PuH_x, x=2, 2.25, 2.5, 2.75, 3). The decreasing trend with increasing x of the calculated lattice parameters is in reasonable agreement with the experimental findings. A comparative analysis of the electronic-structure results for a series of PuH_x compositions reveals that the lattice contraction is resulted from the associated effects of the enhanced chemical bonding and the size effects involving the interstitial atoms. We find that the size effects are the driving force for the abnormal lattice contraction.

Key words: plutonium, density functional theory, strongly correlated electron system, crystal structure

中图分类号: (Strongly correlated electron systems; heavy fermions)

71.27.+a

71.30.+h (Metal-insulator transitions and other electronic transitions)

敖冰云, 史鹏, 郭咏, 高涛. Abnormal lattice contraction of plutonium hydrides studied by first-principles calculations[J]. 中国物理B, 2013, 22(3): 37103-037103.

Ao Bing-Yun (敖冰云), Shi Peng (史鹏), Guo Yong (郭咏), Gao Tao (高涛). Abnormal lattice contraction of plutonium hydrides studied by first-principles calculations[J]. Chin. Phys. B, 2013, 22(3): 37103-037103.

参考文献 40

[1]	Chen J, Meng D Q, Du J G, Jiang G, Gao T and Zhu Z H 2010 Acta Phys. Sin. 59 1658 (in Chinese)
[2]	Wolfer W G 2000 Los Almos Sci. 26 274
[3]	Ao B Y, Wang X L, Chen P H, Shi P, Hu W Y and Yang J Y 2010 Acta Phys. Sin. 59 4818 (in Chinese)
[4]	Ao B Y, Xia J X, Chen P H, Hu W Y and Wang X L 2012 Chin. Phys. B 21 026103
[5]	Ao B Y, Wang X L, Hu W Y, Yang J Y and Xia J X 2007 J. Alloys. Comp. 444-445 300
[6]	Ao B Y, Yang J Y, Xia J X, Wang X L and Hu W Y 2009 J. Nucl. Mater. 385 75
[7]	Ao B Y, Ai J J, Gao T, Wang X L, Shi P, Chen P H and Ye X Q 2012 Chin. Phys. Lett. 29 017102
[8]	Sun B and Zhang P 2008 Chin. Phys. B 17 1364
[9]	Zhu S X, Li R, Yang X W and Xue C R 2003 Acta. Phys. Sin. 52 67 (in Chinese)
[10]	Moore K T and van der Laan G 2009 Rev. Mod. Phys. 81 235
[11]	Shim J H, Haule K and Kotliar G 2007 Nature 446 513
[12]	Butterfield M T, Durakiewicz T, Guziewicz E, Joyce J J, Arko A J, Graham K S, Moore D P and Morales L A 2004 Surf. Sci. B 571 74
[13]	Huda M N and Ray A K 2005 Phys. Rev. B 72 085101
[14]	McGillivray G W, Knowles J P, Findlay I M and Dawes M J 2011 J. Nucl. Mater. 412 35
[15]	Dinh L N, Haschke J M, Saw C K, Allen P G and McLean W 2011 J. Nucl. Mater. 408 171
[16]	Islam M F and Ray A K 2011 Phys. Status Solidi. 248 193
[17]	Eriksson O, Hao Y G, Cooper B R, Fernando G W, Cox L E, Ward J W and Boring A M 1991 Phys. Rev. B 43 4590
[18]	Balasubramanian K, Felter T E, Anklam T, Trelenberg T W and McLean W 2007 J. Alloys Compd. 444-445 447
[19]	Haschke J M and Allen T H 2001 J. Alloys Compd. 320 58
[20]	Mulford R N R and Sturdy D G 1955 J. Am. Chem. Soc. 77 3449
[21]	Haschke J M, Hodge A E and Lucas R L 1987 J. Less-Common Met. 133 155
[22]	Ward J W 1983 J. Less-Common Met. 93 279
[23]	Bartscher W, Boeuf A, Caciuffo R, Fournier J M, Haschke J M, Manes L, Rebizant J, Rustichelli F and Ward J W 1985 Physica 130 530
[24]	Muromuro T, Yahata T, Ouchi K and Iseki M 1972 J. Inorg. Nucl. Chem. 34 171
[25]	Ai J J, Liu T, Gao T and Ao B Y 2012 Comput. Mater. Sci. 51 127
[26]	Schwartz K and Blaha P 2003 Comput. Mater. Sci. 28 259
[27]	Bartscher W 1996 Solid State Phenom. 49-50 159
[28]	Qiao Y B, Zhang G H, Li D, Wang J L, Qin X Y and Zeng L 2007 Chin. Phys. Lett. 24 1050
[29]	Xie A D, Yan S X, Zhu Z H and Fu Y B 2004 Chin. Phys. 14 1808
[30]	Tan M Q, Tao X M, Xu X J and Cai J Q 2003 Acta Phys. Sin. 52 3142 (in Chinese)
[31]	de-la Roza A O, Blanco M A, Penáds A M and Luaña V 2009 Comput. Phys. Commun. 180 157
[32]	Haschke J M, Allen T H and Morales L A 2000 Science 287 285
[33]	Petit L, Szotek Z and Temmerman W M 2003 Science 301 498
[34]	Wang Y and Chou M Y 1994 Phys. Rev. B 49 10731
[35]	Gürel Y and Eryiĝit R 2009 J. Alloys Compd. 447 478
[36]	Wills J O, Ward J W, Smith J L, Kosiewicz S T, Haschke J M and Hodges A E 1985 Physica 130 527
[37]	Huiberts J N, Grlessen R, Rector J H, Wijngaarden R J, Dekker J P, de Groot D G and Koeman N J 1996 Nature. 380 231
[38]	van Gelderen P, Bobbert P A, Kelly P J and Brocks G 2000 Phys. Rev. Lett. 85 2989
[39]	Wu Z G, Cohen R E, Singh D J, Gupta R and Gupta M 2004 Phys. Rev. B 69 085104
[40]	Ravindran P, Vajeeston P, Vidya R, Fjellvag H and Kjekshus A 2006 J. Power Sources 159 88

Abnormal lattice contraction of plutonium hydrides studied by first-principles calculations

Abnormal lattice contraction of plutonium hydrides studied by first-principles calculations

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 40

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability[J]. 中国物理B, 2023, 32(4): 47102-047102.
[2]	Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). A theoretical study of fragmentation dynamics of water dimer by proton impact[J]. 中国物理B, 2023, 32(3): 33401-033401.
[3]	Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation[J]. 中国物理B, 2023, 32(3): 37102-037102.
[4]	Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Ferroelectricity induced by the absorption of water molecules on double helix SnIP[J]. 中国物理B, 2023, 32(3): 37701-037701.
[5]	Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes[J]. 中国物理B, 2023, 32(2): 28201-028201.
[6]	Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse[J]. 中国物理B, 2023, 32(1): 13201-013201.
[7]	Xiaolei Liu(刘晓磊), Zhenhai Yu(于振海), Jianfu Li(李建福), Zhenzhen Xu(徐真真), Chunyin Zhou(周春银), Zhaohui Dong(董朝辉), Lili Zhang(张丽丽), Xia Wang(王霞), Na Yu(余娜), Zhiqiang Zou(邹志强),Xiaoli Wang(王晓丽), and Yanfeng Guo(郭艳峰). A new transition metal diphosphide α-MoP₂ synthesized by a high-temperature and high-pressure technique[J]. 中国物理B, 2023, 32(1): 18102-018102.
[8]	Ruizhi Qiu(邱睿智), Liuhua Xie(谢刘桦), and Li Huang(黄理). Site selective 5f electronic correlations in β-uranium[J]. 中国物理B, 2023, 32(1): 17101-017101.
[9]	Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). First-principles study of a new BP₂ two-dimensional material[J]. 中国物理B, 2022, 31(8): 86107-086107.
[10]	Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Adaptive semi-empirical model for non-contact atomic force microscopy[J]. 中国物理B, 2022, 31(8): 88202-088202.
[11]	Wen-Ji Shen(沈文吉), Tian-Xiao Liang(梁天笑), Zhao Liu(刘召), Xin Wang(王鑫), De-Fang Duan(段德芳), Hong-Yu Yu(于洪雨), and Tian Cui(崔田). Structural evolution and molecular dissociation of H₂S under high pressures[J]. 中国物理B, 2022, 31(7): 76102-076102.
[12]	Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Collision site effect on the radiation dynamics of cytosine induced by proton[J]. 中国物理B, 2022, 31(6): 63401-063401.
[13]	Chunyan Wang(王春艳), Qilong Gao(高其龙), Andrea Sanson, and Yu Jia(贾瑜). Isotropic negative thermal expansion and its mechanism in tetracyanidoborate salt CuB(CN)₄[J]. 中国物理B, 2022, 31(6): 66501-066501.
[14]	Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material[J]. 中国物理B, 2022, 31(5): 57804-057804.
[15]	Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide[J]. 中国物理B, 2022, 31(5): 53301-053301.