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首页> 美国政府科技报告 >First-principles studies of phase stability and the structural and dynamical properties of hydrogen-metal systems. Final report.
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First-principles studies of phase stability and the structural and dynamical properties of hydrogen-metal systems. Final report.

机译：相稳定性的第一性原理研究以及氢 - 金属体系的结构和动力学性质。总结报告。

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First-principles calculations were carried for the hydrogen-yttrium system using the pseudopotential method within the local density functional approximation (LDA). We have studied the nature of hydrogen pairing in the solid solution phase ((alpha)-YH(sub x).) and identified the connection with electronic structure. The vibrational spectra, diffusion barrier, and migration path were also investigated. We have also studied the binding characteristics for different interstitial sites and the (420)-plane ordering of octahedral hydrogen in (beta)YH(sub 2+x) within the lattice gas model. Temperature-composition phase diagram was calculated by cluster variational method with the multibody interactions extracted from total energies of related ordered structures. Moreover, the discovery of Peierls distortions in YH(sub 3) explained the unusual hydrogen displacements found in neutron diffraction and the possibility of an excitonic insulating ground state was speculated. Several new improvements in the calculational techniques also been developed: Separable nonlocal pseudopotentials, scheme to calculate the full phonon spectrum, and distance dependent tight-binding parameters. The Ru(0001)-H system was also studied.

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