Phase and stability analysis of CrCuFeNiTi high entropy alloy coating based on first principles

doi:10.13251/j.issn.0254-6051.2021.07.012

Abstract

Abstract: CrCuFeNiTi high entropy alloy coating was deposited on 45 steel substrate by plasma arc. The phases of the coating were BCC, FCC and Fe₂Ti phase which analyzed by means of XRD, and the composition of BCC, FCC and Fe₂Ti phases were tested. The crystal structure model of BCC, FCC and Fe₂Ti phases were established by using the virtual crystal approximation method in CASTEP. The lattice constants of BCC, FCC and Fe₂Ti phases in the coating were calculated based on the first principles, and compared with the X-ray test results of BCC, FCC and Fe₂Ti phases in the coating. In addition, the elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν of BCC and FCC phases were calculated. The results show that the deviation between the calculated lattice constant of BCC, FCC and Fe₂Ti phase and the experimental value is 0.43%-3.05%. The heat of formation of BCC, FCC and Fe₂Ti phases is negative, and the elastic constants C₁₁, C₁₂ and C₄₄ of BCC and FCC phases meet the requirements of mechanical stability constraints of cubic high-entropy alloys, which show that BCC, FCC and Fe₂Ti phases are stable. In addition, the BCC and FCC phases are combined with metal bonds and exhibit toughness characteristics according to the calculation results of C₁₂-C₄₄>0,G/B<0.57,ν>0.26.

Key words: plasma cladding, first principle calculation, lattice constant, elastic constant, heat of formation

CLC Number:

TB31

Xu Hongyang, Meng Wenglu, Lu Jinbin, Ma Mingxing. Phase and stability analysis of CrCuFeNiTi high entropy alloy coating based on first principles[J]. Heat Treatment of Metals, 2021, 46(7): 60-64.

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