First principles study on the effect of alloying on the stability and electronic structure of M2C type carbides

Xiangjun Zhang; Di Wu; Tianrui Li; Yong Yang; Zhiqiang Chen; Yong Xu; Yong Lu

doi:10.1117/12.3055005

4 November 2024 First principles study on the effect of alloying on the stability and electronic structure of M₂C type carbides

Xiangjun Zhang, Di Wu, Tianrui Li, Yong Yang, Zhiqiang Chen, Yong Xu, Yong Lu

Author Affiliations +

Proceedings Volume 13420, Third International Conference on New Materials, Machinery, and Vehicle Engineering (NMMVE 2024); 134200E (2024) https://doi.org/10.1117/12.3055005
Event: International Conference on New Materials, Machinery, and Vehicle Engineering 2024, 2024, Dalian, China

Abstract

The nano-scale M₂C carbides have excellent coherency with martensite matrix, which is an effective strengthening phase in secondary hardening ultra-high strength steels for aerospace. With the increasing complexity of the alloy system, Mo₂C is gradually replaced by complex M₂C (M is Mo, Cr, W or V), but the effects of Cr, W and V on the physical and mechanical properties of M₂C have not been investigated systemically so far. The stability and electronic structure of alloyed M₂C have been investigated by first-principles method. The results show that W can improve the toughness and stiffness of M₂C, and Mo_1.5W_0.5C has good toughness and strong shear strain resistance. After doping Mo₂C with V, the absolute value of formation energy increases, indicating the stability of the structure is improved. However, the formation energy of Cr and W-doped system decreases, and the structure stability decreases. The results of the density of states and the differential charge density show that the V-C covalent bond is stronger in V-doped system than those in other systems. The effect of Cr on the stability of Mo₂C is worse than that of W and V, and even decreases the stability of Mo₂C. The stability of Mo_1.5Cr_0.25W_0.25C is very poor.

Citation Download Citation

Xiangjun Zhang, Di Wu, Tianrui Li, Yong Yang, Zhiqiang Chen, Yong Xu, and Yong Lu "First principles study on the effect of alloying on the stability and electronic structure of M₂C type carbides", Proc. SPIE 13420, Third International Conference on New Materials, Machinery, and Vehicle Engineering (NMMVE 2024), 134200E (4 November 2024); https://doi.org/10.1117/12.3055005

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