312 MAX Phases: Elastic Properties and Lithiation

Abstract

Interest in the Mn+1AXn phases (M = early transition metal; A = group 13–16 elements, and X = C or N) is driven by their ceramic and metallic properties, which make them attractive candidates for numerous applications. In the present study, we use the density functional theory to calculate the elastic properties and the incorporation of lithium atoms in the 312 MAX phases. It is shown that the energy to incorporate one Li atom in Mo3SiC2, Hf3AlC2, Zr3AlC2, and Zr3SiC2 is particularly low, and thus, theoretically, these materials should be considered for battery applications.

Chemically stable new MAX phase V2SnC: a damage and radiation tolerant TBC material

“…Elastic calculations with CASEP code have been successful for all kind of crystal systems. [20][21][22][23][24][25][26][27][28][29][30][31] The lattice dynamic properties such as phonon dispersion and phonon density of states are calculated by means of the nite displacement supercell method executed with a 3 Â 3 Â 1 supercell within the code.…”

Formation Mechanism of High-Purity Ti2AlN Powders under Microwave Sintering

“…These ternary compounds have a general chemical formula of M n+1 AX n , where M represents early transition metals, n = 1, 2, or 3, A indicates the general group of IIIA or IVA elements, and X represents either nitrogen or carbon. Similar to binary carbide rock salt structures, for every unit cell of these one-layered hexagonal lattice structures, A layers exist between the close-packed M layers, X atoms fill in M octahedral interstitial sites, and M 6 X octahedra share edges with others [ 4 , 5 , 6 , 7 ].…”

DFT insights into the electronic structure, mechanical behaviour, lattice dynamics and defect processes in the first Sc-based MAX phase Sc2SnC

“…For elastic calculations, the convergence criteria are set as: the difference in total energy less than 10 -6 eV/atom, the maximum ionic Hellmann-Feynman force less than 210 -3 eV/Å, and the maximum ionic displacement less than 10 -4 Å. The finite-strain theory as implemented in CASTEP has been successfully employed to calculate the elastic properties of numerous systems [18][19][20][21][22][23][24][25][26][27][28][29] .…”