First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds

doi:10.1088/1674-1056/27/12/126201

中国物理B ›› 2018, Vol. 27 ›› Issue (12): 126201-126201.doi: 10.1088/1674-1056/27/12/126201

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds

Shanyu Quan(权善玉), Xudong Zhang(张旭东), Cong Liu(刘聪), Wei Jiang(姜伟)

1 School of Science, Shenyang University of Technology, Shenyang 110870, China;
2 School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870, China

收稿日期:2018-08-15 修回日期:2018-10-09 出版日期:2018-12-05 发布日期:2018-12-05
通讯作者: Xudong Zhang E-mail:zxdwfc@163.com
基金资助:
Project supported by the Program for Ph. D Start-up Fund of Liaoning Province of China (Grant No. 201601161).

First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds

Shanyu Quan(权善玉)¹, Xudong Zhang(张旭东)¹, Cong Liu(刘聪)¹, Wei Jiang(姜伟)^1,2

1 School of Science, Shenyang University of Technology, Shenyang 110870, China;
2 School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870, China

Received:2018-08-15 Revised:2018-10-09 Online:2018-12-05 Published:2018-12-05
Contact: Xudong Zhang E-mail:zxdwfc@163.com
Supported by:
Project supported by the Program for Ph. D Start-up Fund of Liaoning Province of China (Grant No. 201601161).

摘要/Abstract

摘要：

First principles calculations were used to explore the structural stability, mechanical properties, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy and phonon frequencies indicate that LaT₂Al₂₀ intermetallics exhibit the structural stability. The elastic moduli (B, G, E, and H_v) indicate that these intermetallics possess the better elastic properties than pure Al. The values of Poisson's ratio v and B/G demonstrate that LaT₂Al₂₀ intermetallics are all brittle materials. The anisotropy of elasticity and Young's modulus (three- and two-dimensional figures) indicate that LaT₂Al₂₀ compounds are anisotropic. Importantly, the calculated thermal quantities demonstrate that LaT₂Al₂₀ intermetallics possess the better thermal physical properties than pure Al at high temperatures.

关键词: LaT₂Al₂₀ intermetallics, mechanical properties, anisotropic properties, dynamical and thermodynamic properties, first-principles calculations

Abstract:

Key words: LaT₂Al₂₀ intermetallics, mechanical properties, anisotropic properties, dynamical and thermodynamic properties, first-principles calculations

中图分类号: (Mechanical properties of solids)

62.20.-x

61.90.+d (Other topics in structure of solids and liquids; crystallography) 62.20.D- (Elasticity)

权善玉, 张旭东, 刘聪, 姜伟. First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds[J]. 中国物理B, 2018, 27(12): 126201-126201.

Shanyu Quan(权善玉), Xudong Zhang(张旭东), Cong Liu(刘聪), Wei Jiang(姜伟). First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds[J]. Chin. Phys. B, 2018, 27(12): 126201-126201.

参考文献 51

[1]	Schlapbach L and Züttel A 2001 Nature 414 353 doi: 10.1038/35104634
[2]	Taend J, Orthacker A and Amenitsch H 2016 Acta Mater. 117 43 doi: 10.1016/j.actamat.2016.07.001
[3]	Yu L B, Wang J, Qu F S, Wang M and Wang W 2018 J. Alloys Compd. 737 655 doi: 10.1016/j.jallcom.2017.12.117
[4]	Suwanpreecha C, Pandee P, Patakham U and Limmaneevichitr C 2018 Mater. Sci. Eng. A 709 46 doi: 10.1016/j.msea.2017.10.034
[5]	Dorin T, Ramajayam M, Lamb J and Langanc T 2017 Mater. Sci. Eng. A 707 58 doi: 10.1016/j.msea.2017.09.032
[6]	Tian T, Wang X F and Li W 2013 Solid State Commun. 156 69 doi: 10.1016/j.ssc.2012.10.021
[7]	Marquis E A, Seidman D N and Dun, D C 2002 Acta Mater. 50 4021 doi: 10.1016/S1359-6454(02)00201-X
[8]	Iwamura S and Miura Y 2004 Acta Mater. 52 591 doi: 10.1016/j.actamat.2003.09.042
[9]	Mikhaylovskay A V, Mochugovskiy A G, Levchenko V S and Mufalo W 2018 Mater. Charact. 139 30 doi: 10.1016/j.matchar.2018.02.030
[10]	Chen Z, Zhang P, Chen D, Wu Y and Wang M 2015 J. Appl. Phys. 117 085904 doi: 10.1063/1.4913664
[11]	Clouet E, Barbu A, La L and Martin G 2005 Acta Mater. 53 2313 doi: 10.1016/j.actamat.2005.01.038
[12]	Vo N Q, Dun, D C and Seidman D N 2014 Acta Mater. 63 73 doi: 10.1016/j.actamat.2013.10.008
[13]	Spierings A B and Dawson K 2017 Mater. Design 115 52 doi: 10.1016/j.matdes.2016.11.040
[14]	Lin J D, Okle P and Dun D C 2017 Mater. Sci. Eng. A 680 64 doi: 10.1016/j.msea.2016.10.067
[15]	Wen S P, Wang W and Zhao W H 2016 J. Alloys Compd. 687 143 doi: 10.1016/j.jallcom.2016.06.045
[16]	Halevy I, Sterer E, Aizenshtein M, Kimmel G, Regev D and Yahel E 2001 J. Alloys Compd. 319 19
[17]	Yamada A, Higashinaka R, Matsuda T D and Aoki Y 2018 J. Phys. Soc. Jpn. 87 033707 doi: 10.7566/JPSJ.87.033707
[18]	Bram A I, Venkert A and Meshi L 2015 J. Alloys Compd. 641 1
[19]	Wakiya K, Onimaru T and Matsumoto K T 2017 J. Phys. Soc. Jpn. 86 3
[20]	Winiarski M J, Griveau J C, Colineau E and Wochowski K 2017 J. Alloys Compd. 696 1113 doi: 10.1016/j.jallcom.2016.12.033
[21]	Liu P C, Xian Y J, Wang X, Zhang Y T and Zhang P C 2017 J. Nucl. Mater. 493 147 doi: 10.1016/j.jnucmat.2017.05.051
[22]	Winiarski M J and Klimczuk T 2017 J. Solid State Chem. 245 10 doi: 10.1016/j.jssc.2016.09.029
[23]	Moussa C, Berche A, Pasturel M, Barbosa J, Stepnik B, Dubois and Tougait O 2017 J. Alloys Compd. 691 893 doi: 10.1016/j.jallcom.2016.08.257
[24]	Winiarski M J and Klimczuk T 2017 Intermetallics 85 103 doi: 10.1016/j.intermet.2017.02.005
[25]	Winiarski M J, Wiendlocha B, Sternik M, Winiewski P, O'Brien J R, Kaczorowski D and Klimczuk T 2016 Phys. Rev. B 93 134507 doi: 10.1103/PhysRevB.93.134507
[26]	Sakai A and Nakatsuji S 2011 Phys. Rev. B 84 201106 doi: 10.1103/PhysRevB.84.201106
[27]	Swatek P and Kaczorowski D 2016 J. Magn. Magn. Mater. 416 348 doi: 10.1016/j.jmmm.2016.04.086
[28]	Tsujimoto M, Matsumoto Y, Tomita T, Sakai A and Nakatsuji S 2014 Phys. Rev. Lett. 113 267001 doi: 10.1103/PhysRevLett.113.267001
[29]	Kumar K R, Nair H S, Christian R, Thamizhavel A and Strydom A M 2016 J. Phys.: Condens. Matter 28 436002 doi: 10.1088/0953-8984/28/43/436002
[30]	Verbovytsky Y, Latka K and Tomala K 2007 J. Alloys Compd. 442 334 doi: 10.1016/j.jallcom.2006.07.148
[31]	Kangas M J, Schmitt D C, Sakai A, Nakatsuji S and Chan J Y 2012 J. Solid State Chem. 196 274 doi: 10.1016/j.jssc.2012.06.035
[32]	Thiede V M T, Jeitschko W, Niemann S and Ebel T 1998 J. Alloys Compd. 267 23 doi: 10.1016/S0925-8388(97)00532-X
[33]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[34]	Togo A and Tanaka I 2015 Scr. Mater. 108 1
[35]	Shang S, Wang Y and Liu Z K 2007 Appl. Phys. Lett. 90 101909 doi: 10.1063/1.2711762
[36]	Pan Y and Guan W M 2018 Ceram. Int. 44 9893 doi: 10.1016/j.ceramint.2018.03.005
[37]	Pan Y, Guan W M and Li Y Q 2018 Phys. Chem. Chem. Phys. 20 15863 doi: 10.1039/C8CP01579A
[38]	Song Y, Zuo X and Yue Y L 2018 Chin. Phys. B 27 037102 doi: 10.1088/1674-1056/27/3/037102
[39]	Li Y, Dai X F, Liu G D, Wei Z Y, Liu E K, Han X L, Du Z W, Xi X K, Wang W H and Wu G H 2018 Chin. Phys. B 27 026101 doi: 10.1088/1674-1056/27/2/026101
[40]	Liu D R, Han D, Huang M L, Zhang X, Zhang T, Dai C M and Chen S Y 2018 Chin. Phys. B 27 018806 doi: 10.1088/1674-1056/27/1/018806
[41]	He W Q, Huang H B, Liu Z H and Ma X Q 2018 Chin. Phys. B 27 016201 doi: 10.1088/1674-1056/27/1/016201
[42]	Stedman R and Nilson G 1966 Phys. Rev. 145 492 doi: 10.1103/PhysRev.145.492
[43]	Li Z and Tse J S 2000 Phys. Rev. B 61 14531 doi: 10.1103/PhysRevB.61.14531
[44]	Mao Z, Chen W, Seidman D N and Wolverton C 2011 Acta Mater. 59 3012 doi: 10.1016/j.actamat.2011.01.041
[45]	Grimvall G 1999 Thermo Physical Properties of Materials (Amsterdam: North Holland) p. 256
[46]	Chen S, Sun Y, Duan Y H, Huang B and Peng M J 2015 J. Alloys Compd. 630 202 doi: 10.1016/j.jallcom.2015.01.038
[47]	Hu W C, Liu Y, Li D J, Zeng X Q and Xu C S 2013 Physica B 427 85 doi: 10.1016/j.physb.2013.06.038
[48]	Niu H Y, Chen X Q, Liu P T, Xing W W, Cheng X Y and Li D Z 2012 Sci. Rep. 2 718 doi: 10.1038/srep00718
[49]	Vinet P, Rose J, Ferrante J and Smith J 1989 J. Phys.: Condens. Matter 1 1941 doi: 10.1088/0953-8984/1/11/002
[50]	Wallace D C 1972 Thermodynamics of Crystals (New York: Dover) p. 241
[51]	Barin I 1995 Thermochemical Data of Pure Substance (Beijing: Science Press) p. 528

First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds

First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 51

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Ke Xu(徐克), Yanwen Lin(林演文), Qiao Shi(石桥), Yuequn Fu(付越群), Yi Yang(杨毅),Zhisen Zhang(张志森), and Jianyang Wu(吴建洋). Mechanical enhancement and weakening in Mo₆S₆ nanowire by twisting[J]. 中国物理B, 2023, 32(4): 46204-046204.
[2]	Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal[J]. 中国物理B, 2023, 32(3): 37103-037103.
[3]	Xiaoya Zhang(张晓雅), Yingjie Cheng(程莹洁), Chunyu Zhao(赵春宇), Jingwan Gao(高敬莞), Dongxiao Kan(阚东晓), Yizhan Wang(王义展), Duo Qi(齐舵), and Yingjin Wei(魏英进). Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations[J]. 中国物理B, 2023, 32(3): 36803-036803.
[4]	Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), Yuan-Shuo Liu(刘元硕), Shuai Fu(傅帅),Xiao-Ning Cui(崔晓宁), Yi-Hao Wang(王易昊), and Chang-Wen Zhang(张昌文). Single-layer intrinsic 2H-phase LuX₂ (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect[J]. 中国物理B, 2023, 32(3): 37306-037306.
[5]	Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K[J]. 中国物理B, 2023, 32(3): 37501-037501.
[6]	Yuan-Shuo Liu(刘元硕), Hao Sun(孙浩), Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), and Chang-Wen Zhang(张昌文). First-principles prediction of quantum anomalous Hall effect in two-dimensional Co₂Te lattice[J]. 中国物理B, 2023, 32(2): 27101-027101.
[7]	Tzu-Chia Chen, Mahyuddin KM Nasution, Abdullah Hasan Jabbar, Sarah Jawad Shoja, Waluyo Adi Siswanto, Sigiet Haryo Pranoto, Dmitry Bokov, Rustem Magizov, Yasser Fakri Mustafa, A. Surendar, Rustem Zalilov, Alexandr Sviderskiy, Alla Vorobeva, Dmitry Vorobyev, and Ahmed Alkhayyat. Effect of spatial heterogeneity on level of rejuvenation in Ni₈₀P₂₀ metallic glass[J]. 中国物理B, 2022, 31(9): 96401-096401.
[8]	Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红). Bandgap evolution of Mg₃N₂ under pressure: Experimental and theoretical studies[J]. 中国物理B, 2022, 31(6): 66205-066205.
[9]	Yongqin Zhang(张永钦), Hua Yang(杨华), Yaguang Sun(孙亚光),Xiangrui Zheng(郑香蕊), and Yafang Guo(郭雅芳). Molecular dynamics simulations of mechanical properties of epoxy-amine: Cross-linker type and degree of conversion effects[J]. 中国物理B, 2022, 31(6): 64209-064209.
[10]	Ruoting Zhao(赵若廷), Bangyu Xing(邢邦昱), Huimin Mu(穆慧敏), Yuhao Fu(付钰豪), and Lijun Zhang(张立军). Evaluation of performance of machine learning methods in mining structure—property data of halide perovskite materials[J]. 中国物理B, 2022, 31(5): 56302-056302.
[11]	Shan Feng(冯山), Ming Jiang(姜明), Qi-Hang Qiu(邱启航), Xiang-Hua Peng(彭祥花), Hai-Yan Xiao(肖海燕), Zi-Jiang Liu(刘子江), Xiao-Tao Zu(祖小涛), and Liang Qiao(乔梁). First-principles study of stability of point defects and their effects on electronic properties of GaAs/AlGaAs superlattice[J]. 中国物理B, 2022, 31(3): 36104-036104.
[12]	Xiuya Su(苏秀崖), Helin Qin(秦河林), Zhongbo Yan(严忠波), Dingyong Zhong(钟定永), and Donghui Guo(郭东辉). Magnetic proximity effect induced spin splitting in two-dimensional antimonene/Fe₃GeTe₂ van der Waals heterostructures[J]. 中国物理B, 2022, 31(3): 37301-037301.
[13]	Hao Wang(王皓), Yaru Yin(殷亚茹), Xiong Yang(杨雄), Yanrui Guo(郭艳蕊), Ying Zhang(张颖), Huiyu Yan(严慧羽), Ying Wang(王莹), and Ping Huai(怀平). First-principles study of two new boron nitride structures: C12-BN and O16-BN[J]. 中国物理B, 2022, 31(2): 26102-026102.
[14]	Yezhu Lv(吕叶竹), Peiji Wang(王培吉), and Changwen Zhang(张昌文). Manipulation of intrinsic quantum anomalous Hall effect in two-dimensional MoYN₂CSCl MXene[J]. 中国物理B, 2022, 31(12): 127303-127303.
[15]	Yong-Zhe Guo(郭雍哲), Yong-Heng Wang(汪永珩), Kai Huang(黄凯), Hao Yin(尹颢), and En-Lai Gao(高恩来). Extraordinary mechanical performance in charged carbyne[J]. 中国物理B, 2022, 31(12): 128102-128102.