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M(N+1)AX(N)(M=Ti,A=Al,X=H) phase class materials with hydrogen: Ti4AlH3 and Ti3AlH2
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2010 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 96, no 26, 261906- p.Article in journal (Refereed) Published
Abstract [en]

To date more than 50 MAX phases known to exist but all of those are consist of nitrides or carbides. We present a modified type of these phases, Ti4AlH3 and Ti3AlH2, having hydrides in their composition, by our density functional theory (DFT) calculations. We study the structural stability, electronic structure, elastic, thermal, and mechanical properties of these materials which are comparable with well known phases: Ti3SiC2, Ti4AlN3, and Ti3AlC2. Moreover, these materials can also be studied for hydrogen storage purposes. We hope that our work will be helpful to discover the other types of such phases which are important from the technological and industrial point of view. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3459960]

Place, publisher, year, edition, pages
2010. Vol. 96, no 26, 261906- p.
Keyword [en]
crystal structure, density functional theory, elastic moduli, electronic structure, hydrogen storage, mechanical properties, thermal properties
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-26859DOI: 10.1063/1.3459960ISI: 000279514400018ScopusID: 2-s2.0-77954319993OAI: diva2:373724
QC 20101201Available from: 2010-12-01 Created: 2010-11-29 Last updated: 2010-12-01Bibliographically approved

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Ahuja, Rajeev
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