首页|Electronic, elastic, and thermal properties, fracture toughness, and damage tolerance of TM5Si3B (TM = V and Nb) MAB phases
Electronic, elastic, and thermal properties, fracture toughness, and damage tolerance of TM5Si3B (TM = V and Nb) MAB phases
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NSTL
Elsevier
The first-principles calculations are employed herein to predict the electronic, elastic, and thermal properties, fracture toughness, and damage tolerance of TM5Si3B (TM = V and Nb) MAB phases. According to formation enthalpy, phonon dispersion and single-crystal elastic constants, V5Si3B and Nb5Si3B are thermodynamically, dynamically, and mechanically stable. Pugh's ratio, Cauchy pressure, hardness, fracture toughness, and elastic anisotropic indexes are calculated, and V5Si3B and Nb5Si3B are brittle, tolerant to damage, and elastic anisotropic. The possible cleavage plane and slip systems are the (0001) plane and < 1<(1)over bar>00 > vertical bar{11 (2) over bar0} and < 11<(2)over bar>0 > vertical bar {0001}, respectively, which is determined by the strong TMII-Si, TM-B, and TMI-Si bonds parallel to the (0001) plane. Finally, lattice thermal conductivity, minimum lattice thermal conductivity, and dependence of heat capacity on temperature are predicted.
NSTL
Elsevier
