Effect of A mixing on elastic modulus, cleavage stress, and shear stress in the Ti3(SixAl1−

Abstract

Solid solution MAX phases offer the opportunity for further tuning of the thermo-mechanical and functional properties of MAX phases, increasing their envelope of performance. Previous experimental results show that the lattice parameters of Ti 3 (Si x Al 1−x)C 2 decrease, while the Young's modulus increases with increased Si content in the lattice. In this work, we present a computational investigation of the structural, electronic, and mechanical properties of Ti 3 (Si x Al 1−x)C 2 (x= 0, 0.25, 0.5, 0.75, and 1). The solid solutions were modeled using special quasirandom structures (SQS) and calculated using Density Functional Theory (DFT), which is implemented in the Vienna Ab initio Simulation Package (VASP). The SQS structures represent random mixing of Al and Si in the A sublattice of 312 MAX phase and their structural, electronic, and mechanical properties were calculated and compared with experiments. We study the cleavage and slip behavior of Ti 3 (Si x Al 1−x)C 2 to investigate the deformation behavior in terms of cleavage and shear. It has been shown that the cleavage between M and A layers results in increasing cleavage stress in Ti 3 (Si x Al 1−x)C 2 as a function of Si content in the lattice. In addition, the shear deformation of hexagonal close packed Ti 3 (Si x Al 1−x)C 2 under 2110 {0001} and 0110 {0001} results in increasing unstable stacking fault energy (USFE) and ideal shear strength (ISS) in Ti 3 (Si x Al 1−x)C 2 as the system becomes richer in Si.

Influence of sintering temperature on conductivity and mechanical behavior of the solid electrolyte LATP

“…For the lowest load, the smaller lattice parameter c* will be the main factor for the higher E values for higher sintering temperatures. It has already been shown for other materials that the mean elastic modulus increased with a decrease of lattice parameter [46,47]. Additional grain size effects can be ruled out, since the grain size is in the same range for all materials tested in the current work.…”

Design of Functional Ti3C2Tx MXene for Gas Sensors and Energy Harvesting: A Review

“…Consequently, it is highly recommended to store Ti 3 C 2 T x MXene colloids at low temperatures in refrigerators and in dark environments. Further, the standard manufacturing procedure yields high-quality Ti 3 C 2 T x MXene with high stability [84][85][86][87]. However, Ti 3 C 2 T x MXene powders can be stored in a vacuum environment; vacuum drying or lyophilization can be active in preserving MXene powders, because they eliminate the solvent and reduce the potential for deprivation or agglomeration.…”