Elastic, superconducting, and thermodynamic properties of the cubic metallic phase of AlH3 via first-principles calculations

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	Elastic, superconducting, and thermodynamic properties of the cubic metallic phase of AlH3 via first-principles calculations
	Y. K. Wei; N. N. Ge; G. F. Ji; X. R. Chen; L. C. Cai; S. Q. Zhou; D. Q. Wei
	2013
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	114 期号:11
摘要	The lattice dynamic, elastic, superconducting, and thermodynamic properties of the high-pressure cubic metallic phase AlH3 are studied within density function theory. The calculated elastic modulus and phonon dispersion curves at various pressures indicate that the cubic phase is both mechanically and dynamically stable above 73 GPa. The superconducting transition temperature was calculated using Allen-Dynes modification of the McMillan formula based on the Bardeen-Cooper-Schrieffer theory. It is found that T-c approaches a linear decrease in the low pressure range at the rate dT(C)/dP approximate to-0.22K/GPa but gradually decreases exponentially at higher pressure, and then it becomes 0 K upon further compression. The calculations indicate that T-c is about 2.042 K at 110 GPa, in agreement with experimental results. The soft phonon modes, especially the lowest acoustic mode, contribute almost 79% to the total electron-phonon coupling parameter s lambda for cubic AlH3 at 73 GPa. However, they disappear gradually with increasing pressure, showing a responsibility for the variation of T-c. The thermodynamic properties of cubic AlH3, such as the dependence of thermal expansion coefficient alpha(V) on pressure and temperature, the specific heat capacity C-P, as well as the electronic specific heat coefficient C-el, were also investigated by the quasi-harmonic approximation theory. (C) 2013 AIP Publishing LLC.
部门归属	[wei, yong-kai ; ge, ni-na ; ji, guang-fu ; cai, ling-cang ; zhou, su-qin] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys, mianyang 621900, peoples r china. [wei, yong-kai ; ge, ni-na ; chen, xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [wei, dong-qing] shanghai jiao tong univ, state key lab microbial metab, shanghai 200240, peoples r china. [wei, dong-qing] shanghai jiao tong univ, coll life sci & biotechnol, shanghai 200240, peoples r china. [wei, dong-qing] beijing inst technol, state key lab explos sci & technol, beijing 00081, peoples r china. ; wei, yk (reprint author), china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys, mianyang 621900, peoples r china. ; lsdwrk@126.com ; cyfjkf@caep.ac.cn
关键词	Strong-coupled Superconductors Crystal-structure Transition-temperature Aluminum-hydride Pressure-raman Hydrogen Equation Phonons State Tc
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71576
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. K. Wei,N. N. Ge,G. F. Ji,et al. Elastic, superconducting, and thermodynamic properties of the cubic metallic phase of AlH3 via first-principles calculations[J]. Journal of Applied Physics,2013,114(11).
APA	Y. K. Wei.,N. N. Ge.,G. F. Ji.,X. R. Chen.,L. C. Cai.,...&D. Q. Wei.(2013).Elastic, superconducting, and thermodynamic properties of the cubic metallic phase of AlH3 via first-principles calculations.Journal of Applied Physics,114(11).
MLA	Y. K. Wei,et al."Elastic, superconducting, and thermodynamic properties of the cubic metallic phase of AlH3 via first-principles calculations".Journal of Applied Physics 114.11(2013).