Newly synthesized MAX phase Zr₂SeC: DFT insights into physical properties towards possible applications

Abstract

This is the first time study of the mechanical properties including Vickers hardness and elastic anisotropy, electronic charge density distribution, thermodynamic and optical properties of the synthesized MAX phase Zr2SeC via DFT calculations.

The Rise of 212 MAX Phase Borides: DFT Insights into the Physical Properties of Ti2PB2, Zr2PbB2, and Nb2AB2 [A = P, S] for Thermomechanical Applications

“…Since the polycrystalline elastic moduli are calculated from the elastic constants C ij , thus, it is obvious that the anisotropic behavior will be exhibited by the moduli as well. Similar results have also been reported for some other 211, 212, and 314 MAX phases previously. ,,,,, …”

“…Similar results have also been reported for some other 211, 212, and 314 MAX phases previously. 49 , 53 , 54 , 70 , 100 , 101 …”

Exploration of the physical properties of the newly synthesized kagome superconductor LaIr3Ga2 using different exchange–correlation functionals

“…The low values of Y D and K min , and the comparatively high value of T m indicate the possible use of LaIr 3 Ga 2 as a thermal barrier coating material for hightemperature applications as these values are comparable to some of the commercialized TBC materials. [88][89][90][91][92]…”

Overview in Technical Synthesis and Applications of Zr2AC (A= In, Sn, Pb, Al, S and Se) MAX phases: a brief review

“…The MAX phases are also excellent optical and electrical conductors' properties. Furthermore, from the MAX phases, it can be produced the MXene structures in two dimensions [12,13], which are used in sodium ion and Lithium ion batteries and super capacitors [13,14] . The MXene are hydrophilic with excellent conductivity and are being important for a high applications host [15].…”

“…The edgesharing M6X octahedrals are identical with those found in rock salt. Based on the value of n, MAX phases have been divided into the following groups [19][20][21]: M2AX (211 phase) [19], M3AX2 (312 phase) [20], M4AX3 (413 phase) [21],M5AX4 (514 phase) [22], M6AX5 (615 phase), M7AX6 (716 phase), hybrid MAX phases 523 phase (211 phase + 312 phase) and 725 phase (413 phase + 514 phase) [23], and M2AB2(212 phase) and M3AB4 (314phase) boride MAX phases [12], [24][25][26]. Moreover, there is also another class of MAX phase such as 221 phase [27] .The number of M layers between the A layers vary significantly between the three structures as illustrated in Figure 1.1: there are two in the 211 phase, three in the 312 phase, and four in the 413 phase.…”