M(N+1)AX(N)(M=Ti,A=Al,X=H) phase class materials with hydrogen: Ti4AlH3 and Ti3AlH2
2010 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 96, no 26, 261906- p.Article in journal (Refereed) Published
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.
crystal structure, density functional theory, elastic moduli, electronic structure, hydrogen storage, mechanical properties, thermal properties
IdentifiersURN: urn:nbn:se:kth:diva-26859DOI: 10.1063/1.3459960ISI: 000279514400018ScopusID: 2-s2.0-77954319993OAI: oai:DiVA.org:kth-26859DiVA: diva2:373724
QC 201012012010-12-012010-11-292010-12-01Bibliographically approved