TY  - JOUR
AU  - Yin, Hang
AU  - He, Xiaodong
AU  - Zhang, Jinze
AU  - Song, Guangping
AU  - Zheng, Yongting
AU  - Bai, Yuelei
PY  - 2023
TI  - DFT-assisting discovery and characterization of a hexagonal MAB-phase V3PB4
JO  - Journal of Materiomics
SN  - 2352-8478
SP  - 1141
EP  - 1150
VL  - 9
IS  - 6
AB  - A 314-type MAB phase V3PB4 with hexagonal crystal structure is synthesized by self-propagating high temperature combustion synthesis (SHS), with the help of the full first-principles predictions for the phase stability and adiabatic combustion temperature of SHS. Using XRD and TEM, V3PB4 crystallizes in the space group of P6m2, with the lattice parameters a = 3.030 Å and c = 9.148 Å, of much interest, well with the predicted one. Furthermore, the electronic structure, chemical bonding, and elastic properties of hex-V3PB4 are predicted by first-principles. No bandgap around Fermi energy indicates its electronic conductor. And the strong covalent bonding is present between the B and V atoms with, significantly, much weaker V-P bond. With the help of the theoretical model of bond stiffness, the significantly high ratio of bond stiffness of weakest bonds to the strongest ones (0.873) of hex-V3PB4 indicates its poor damage tolerance and fracture toughness. The high bond stiffness results in its high moduli in comparison with other MAB phases. As the number of inserted P atoms increases, the engineering elastic modulus decrease, without the price of an increase in density.
UR  - https://doi.org/10.1016/j.jmat.2023.07.002
DO  - 10.1016/j.jmat.2023.07.002