Structure and vibrational spectra of calcium hydride and deuteride

被引：26

作者：

Wu, H.

Zhou, W.

Udovic, T. J.

Rush, J. J.

Yildirim, T.

机构：

[1] Natl Inst Stand & Technol, NIST Ctr Neutron Res, Gaithersburg, MD 20899 USA

[2] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA

[3] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2007年 / 436卷 / 1-2期

关键词：

calcium hydride; calcium deuteride; neutron powder diffraction; neutron vibrational spectrum; first principles calculation; EARTH HYDRIDES; SCATTERING;

D O I：

10.1016/j.jallcom.2006.07.042

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have investigated the structure, energetics, and dynamics of calcium hydride (CaH2) and calcium deuteride (CaD2). The crystal structure of CaD2 (space group Pnma) was determined in detail using high-resolution neutron powder diffraction (NPD) data at both 9 and 298 K. The structure is in excellent agreement with the optimized structure derived from first-principles calculations. The phonon calculations based on the optimized structure reproduce well the phonon density of states of CaH2 (and CaD2) measured by neutron vibrational spectroscopy (NVS). The combined NPD and NVS results reveal the complete structural and dynamical details for CaH2 (CaD2). (C) 2006 Elsevier B.V. All rights reserved.

引用

页码：51 / 55

页数：5

共 10 条

[1] CALCIUM HYDRIDE AND DEUTERIDE STUDIED BY NEUTRON-DIFFRACTION AND NMR [J].