Published July 2008
| Version v1
Journal article
Ab initio study of electronic and thermodynamic properties of NdNi4Mg and NdNi4MgH4
- 1. Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, Department of Physics, Xiangtan University, Hunan Province 411105 (China)
- 2. School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004 (China)
- 3. Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai 200030 (China)
- 4. Department of Applied Physics, Changchun University, Changchun 130022 (China)
Description
The crystal and electronic structure and the thermodynamic properties of NdNi4Mg and its hydride NdNi4MgH4 have been investigated by means of first-principles calculations. The calculated structural parameters are found to be in very good agreement with experimental data. The total electronic density of states shows that NdNi4MgH4 is still metallic. Taking into account zero-point corrections, the obtained enthalpies of formation for NdNi4Mg and NdNi4MgH4 are -224 and -290 kJ mol-1, respectively. The reaction enthalpy for dehydrogenation of NdNi4MgH4 is only 33.0 kJ mol-1 H2, which proves theoretically that NdNi4MgH4 has a low dissociation temperature
Availability note (English)
Available from http://dx.doi.org/10.1016/j.scriptamat.2008.02.051Additional details
Identifiers
- DOI
- 10.1016/j.scriptamat.2008.02.051;
- PII
- S1359-6462(08)00197-8;
Publishing Information
- Journal Title
- Scripta Materialia
- Journal Volume
- 59
- Journal Issue
- 2
- Journal Page Range
- p. 147-150
- ISSN
- 1359-6462
- CODEN
- SCMAF7
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 40027626
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- CRYSTALS; DEHYDROGENATION; DISSOCIATION; ELECTRONIC STRUCTURE; FORMATION HEAT; HYDROGEN; HYDROGEN STORAGE; MAGNESIUM ALLOYS; MAGNESIUM HYDRIDES; NEODYMIUM ALLOYS; NEODYMIUM HYDRIDES; NICKEL ALLOYS; NICKEL HYDRIDES
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; ALLOYS; CHEMICAL REACTIONS; ELEMENTS; ENTHALPY; HYDRIDES; HYDROGEN COMPOUNDS; MAGNESIUM COMPOUNDS; NEODYMIUM COMPOUNDS; NICKEL COMPOUNDS; NONMETALS; PHYSICAL PROPERTIES; RARE EARTH ALLOYS; RARE EARTH COMPOUNDS; REACTION HEAT; STORAGE; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENT ALLOYS; TRANSITION ELEMENT COMPOUNDS
Optional Information
- Copyright
- Copyright (c) 2008 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.