M_(N+1)AX_N(M=Ti,A=Al,X=H) phase class materials with hydrogen: Ti_4AlH_3 and Ti_3AlH_2

摘要

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, Ti_4AlH_3 and Ti_3AlH_2, 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: Ti_3SiC_2, Ti_4AlN_3, and Ti_3AlC_2. 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.