Density Functional Theory of New Double “A” Layer MAX Phase V<sub>2</sub>Ga<sub>2</sub>C under High Pressure

WANG Tengfei; LI Xiaolei; LI Lu; LI Dong; WANG Junkai

doi:10.11858/gywlxb.20200658

Volume 35 Issue 3

Jun 2021

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Chinese Journal of High Pressure Physics > 2021 > 35(3): 032202.

WANG Tengfei, LI Xiaolei, LI Lu, LI Dong, WANG Junkai. Density Functional Theory of New Double “A” Layer MAX Phase V2Ga2C under High Pressure[J]. Chinese Journal of High Pressure Physics, 2021, 35(3): 032202. doi: 10.11858/gywlxb.20200658

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WANG Tengfei, LI Xiaolei, LI Lu, LI Dong, WANG Junkai. Density Functional Theory of New Double “A” Layer MAX Phase V₂Ga₂C under High Pressure[J]. Chinese Journal of High Pressure Physics, 2021, 35(3): 032202. doi: 10.11858/gywlxb.20200658

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Density Functional Theory of New Double “A” Layer MAX Phase V₂Ga₂C under High Pressure

doi: 10.11858/gywlxb.20200658

School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, Henan, China

Received Date: 21 Dec 2020
Rev Recd Date: 31 Dec 2020

Abstract

Abstract

The structural, elastic and electronic properties of double “A” layer MAX phase V₂Ga₂C under high pressure were studied by the first-principles calculations of density functional theory, and the stable state of V₂Ga₂C was predicted by using the Born stability criteria. The results show that V₂Ga₂C crystal structure at the state of mechanical stability within the pressure range of 0–70 GPa. With the increase of pressure, the lattice parameters and volumes of V₂Ga₂C decreased. V₂Ga₂C is more compressible in the a-axis direction than c-axis direction, and the volume shrinks by about 24%. With increasing pressure, Vickers hardness of V₂Ga₂C material decreased from 18.23 GPa (0 GPa) to 2.30 GPa (70 GPa), and from brittle material transform into ductile material at 20.15 GPa. With the change of pressure, the electronic properties have changed slightly such as density of states and band structures, which have almost no effect on the electronic properties of V₂Ga₂C.
- MAX phase,
- V₂Ga₂C,
- high pressure,
- mechanical stability,
- elastic property,
- electronic property

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Density Functional Theory of New Double “A” Layer MAX Phase V₂Ga₂C under High Pressure

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Density Functional Theory of New Double “A” Layer MAX Phase V₂Ga₂C under High Pressure