Stability and mechanical properties of various Hf-H phases:A density-functional theory study

doi:10.1088/1674-1056/26/10/106103

Abstract

We performe first-principles density functional theory calculations to investigate the stability and mechanical properties of various HfH_x (0 ≤ x ≤ 1) phases. For pure Hf phases, the calculated results show that the HCP and FCC phases are mechanically stable, while the BCC phase is unstable at 0 K. Also, as for various HfH_x phases, we find that H location and concentration could have a significant effect on their stability and mechanical properties. When 0 ≤ x ≤ 0.25, the HCP phases with H at (tetrahedral) T sites are energetically most stable among various phases. The FCC and BCC phases with H at T sites turn to be relatively more favorable than the HCP phase when H concentration is higher than 0.25. Furthermore, our calculated results indicate that the H solution in Hf can largely affect their mechanical properties such as the bulk moduli (B) and shear moduli (G).

Keywords: first-principles hafnium hydrogen

Received: 10 May 2017
Revised: 10 July 2017
Accepted manuscript online:

PACS:	61.82.Bg	(Metals and alloys)
	62.20.-x	(Mechanical properties of solids)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 51401030 and 51504033).

Corresponding Authors: Li-Gen Wang
E-mail: lg_wang1@yahoo.com

Cite this article:

Wei Xiao(肖伟), Lu Sun(孙璐), Shu-Hui Huang(黄树晖), Jian-Wei Wang(王建伟), Lei Cheng(程磊), Li-Gen Wang(王立根) Stability and mechanical properties of various Hf-H phases:A density-functional theory study 2017 Chin. Phys. B 26 106103

[1]	Habashi F 2013 Hafnium, Physical and Chemical Properties (New York:Springer)
[2]	Risovanyi V D, Klochkov E P and Varlashova E E 1996 At. Energy 81 764
[3]	Ogiyanagi J, Chimi Y, Shimada S, Nakamura T and Abe K 2010 J. Nucl. Sci. Technol. 47 197
[4]	Gottwald J, Majerb G, Petersonc D T and Barnesc R G 2003 J. Alloys Compd. 356-357 274
[5]	Sidhu S S and Mcguire J C 1952 J. Appl. Phys. 23 1257
[6]	Berant Z, et al. 1989 Hyperfine Interact. 52 383
[7]	Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[8]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[9]	Blochl P E 1994 Phys. Rev. B 50 17953
[10]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[11]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12]	Glaser F W, Moskowitz D and Post B 1953 J. Met. 5 1119
[13]	https://en.wikipedia.org/wiki/Hafnium
[14]	Fisher E S and Renken C J 1964 Phys. Rev. 135 A482
[15]	Romans P A, Paasche O G and Kato H 1965 J. Alloys Compd. 8 213
[16]	Häglund J, Fernádez Guillermet A, Grimvall G and Körling M 1993 Phys. Rev. B 48 11685
[17]	Westbrook J H and Fleischer R L 1995 Intermetallic compounds:principles practice, volume I:principles (John Wiley Sons)
[18]	Predel B 1996 H-Hf (Hydrogen-Hafnium), Ga-Gd——Hf-Zr (Berlin, Heidelberg:Springer)
[19]	Xie Y Q, Peng K and Yang X X 2001 J. Cent. South Univ. Thchnol. 8 83
[20]	Wang F and Gong H R 2012 Int. J. Hydrogen Energy 37 12393
[21]	Schlapbach L 1988 Hydrogen in intermetallic compounds I (Berlin, Heidelberg:Springer)

[1]	First-principles study of the bandgap renormalization and optical property of β-LiGaO₂ Dangqi Fang(方党旗). Chin. Phys. B, 2023, 32(4): 047101.
[2]	Effects of phonon bandgap on phonon-phonon scattering in ultrahigh thermal conductivity θ-phase TaN Chao Wu(吴超), Chenhan Liu(刘晨晗). Chin. Phys. B, 2023, 32(4): 046502.
[3]	Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal 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). Chin. Phys. B, 2023, 32(3): 037103.
[4]	Strain engineering and hydrogen effect for two-dimensional ferroelectricity in monolayer group-IV monochalcogenides MX (M =Sn, Ge; X=Se, Te, S) Maurice Franck Kenmogne Ndjoko, Bi-Dan Guo(郭必诞), Yin-Hui Peng(彭银辉), and Yu-Jun Zhao(赵宇军). Chin. Phys. B, 2023, 32(3): 036802.
[5]	Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations 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). Chin. Phys. B, 2023, 32(3): 036803.
[6]	Single-layer intrinsic 2H-phase LuX₂ (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect 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). Chin. Phys. B, 2023, 32(3): 037306.
[7]	Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Chin. Phys. B, 2023, 32(3): 037501.
[8]	First-principles prediction of quantum anomalous Hall effect in two-dimensional Co₂Te lattice 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). Chin. Phys. B, 2023, 32(2): 027101.
[9]	Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Chin. Phys. B, 2023, 32(2): 028201.
[10]	Concerted versus stepwise mechanisms of cyclic proton transfer: Experiments, simulations, and current challenges Yi-Han Cheng(程奕涵), Yu-Cheng Zhu(朱禹丞), Xin-Zheng Li(李新征), and Wei Fang(方为). Chin. Phys. B, 2023, 32(1): 018201.
[11]	First-principles study on β-GeS monolayer as high performance electrode material for alkali metal ion batteries Meiqian Wan(万美茜), Zhongyong Zhang(张忠勇), Shangquan Zhao(赵尚泉)^†, and Naigen Zhou(周耐根)^‡. Chin. Phys. B, 2022, 31(9): 096301.
[12]	Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study Zhiqiang Ye(叶志强), Yawei Lei(雷亚威), Jingdan Zhang(张静丹), Yange Zhang(张艳革), Xiangyan Li(李祥艳), Yichun Xu(许依春), Xuebang Wu(吴学邦), C. S. Liu(刘长松), Ting Hao(郝汀), and Zhiguang Wang(王志光). Chin. Phys. B, 2022, 31(8): 086802.
[13]	Synthesis of hexagonal boron nitride films by dual temperature zone low-pressure chemical vapor deposition Zhi-Fu Zhu(朱志甫), Shao-Tang Wang(王少堂), Ji-Jun Zou(邹继军), He Huang(黄河), Zhi-Jia Sun(孙志嘉), Qing-Lei Xiu(修青磊), Zhong-Ming Zhang(张忠铭), Xiu-Ping Yue(岳秀萍), Yang Zhang(张洋), Jin-Hui Qu(瞿金辉), and Yong Gan(甘勇). Chin. Phys. B, 2022, 31(8): 086103.
[14]	Laser fragmentation in liquid synthesis of novel palladium-sulfur compound nanoparticles as efficient electrocatalysts for hydrogen evolution reaction Guo-Shuai Fu(付国帅), Hong-Zhi Gao(高宏志), Guo-Wei Yang(杨国伟), Peng Yu(于鹏), and Pu Liu(刘璞). Chin. Phys. B, 2022, 31(7): 077901.
[15]	Machine learning potential aided structure search for low-lying candidates of Au clusters Tonghe Ying(应通和), Jianbao Zhu(朱健保), and Wenguang Zhu(朱文光). Chin. Phys. B, 2022, 31(7): 078402.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Stability and mechanical properties of various Hf-H phases:A density-functional theory study

Cite this article:

Online attention