Ab initio thermodynamic and elastic properties of AGaH4 hydrides (A=Li, Na, K, Rb, and Cs)

被引:13
作者
Herbst, J. F. [1 ]
Hector, L. G., Jr. [1 ]
Wolf, W. [2 ]
机构
[1] GM R&D Ctr, Chem Sci & Mat Syst Lab, Warren, MI 48090 USA
[2] Mat Design, Angel Fire, NM 87710 USA
来源
PHYSICAL REVIEW B | 2010年 / 82卷 / 02期
关键词
BRILLOUIN-ZONE INTEGRATIONS; REVERSIBLE HYDROGEN STORAGE; AUGMENTED-WAVE METHOD; METALS; APPROXIMATION; TRANSITION; CONSTANT; ACCURATE; ENERGY;
D O I
10.1103/PhysRevB.82.024110
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Systematic properties of the AGaH(4) alkali gallium hydrides (A=Li, Na, K, Rb, and Cs) are investigated within density functional theory. Seven ground-state crystal structures are identified, with two energetically indistinguishable structures found for both LiGaH4, whose structure is as yet undetermined experimentally, and CsGaH4. Born effective charge tensors, static and high-frequency dielectric tensors, and phonon dispersion relations incorporating longitudinal-optical/transverse-optical mode splittings are computed. Our results indicate that LiGaH4 and NaGaH4 have technologically interesting standard enthalpies of formation near -30 kJ/mole H-2. We find, however, that LiGaH4 is thermodynamically unstable with respect to both LiGa and LiH, providing a possible explanation for its challenging synthesis. The Born stability criteria are evaluated with the computed elasticity tensor components, C-ij. All seven structures are found to be both elastically and vibrationally stable.
引用
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页数:12
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