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

The nano-scale M<sub>2</sub>C 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, Mo<sub>2</sub>C is gradually replaced by complex M<sub>2</sub>C (M is Mo, Cr, W or V), but the effects of Cr, W and V on the physical and mechanical properties of M<sub>2</sub>C have not been investigated systemically so far. The stability and electronic structure of alloyed M<sub>2</sub>C have been investigated by first-principles method. The results show that W can improve the toughness and stiffness of M<sub>2</sub>C, and Mo<sub>1.5</sub>W<sub>0.5</sub>C has good toughness and strong shear strain resistance. After doping Mo<sub>2</sub>C 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 Mo<sub>2</sub>C is worse than that of W and V, and even decreases the stability of Mo<sub>2</sub>C. The stability of Mo<sub>1.5</sub>Cr<sub>0.25</sub>W<sub>0.2</sub>5C is very poor.

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Published
2024-11-04
DOI
https://doi.org/10.1117/12.3055005
Primary Topic
Boron and Carbon Nanomaterials Research
Type
article
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article

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

Di Wu, Yong Lu, Tianrui Li, Yong Yang et al.
Boron and Carbon Nanomaterials Research
article

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

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

Abstract

The nano-scale M<sub>2</sub>C 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, Mo<sub>2</sub>C is gradually replaced by complex M<sub>2</sub>C (M is Mo, Cr, W or V), but the effects of Cr, W and V on the physical and mechanical properties of M<sub>2</sub>C have not been investigated systemically so far. The stability and electronic structure of alloyed M<sub>2</sub>C have been investigated by first-principles method. The results show that W can improve the toughness and stiffness of M<sub>2</sub>C, and Mo<sub>1.5</sub>W<sub>0.5</sub>C has good toughness and strong shear strain resistance. After doping Mo<sub>2</sub>C 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 Mo<sub>2</sub>C is worse than that of W and V, and even decreases the stability of Mo<sub>2</sub>C. The stability of Mo<sub>1.5</sub>Cr<sub>0.25</sub>W<sub>0.2</sub>5C is very poor.

MCC Huatian Engineering and Technology Corporation (CN), Anhui University of Technology (CN)
Openalex Percentile: Top 88%
Boron and Carbon Nanomaterials Research
DOISourceOpenAlex
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First principles study on the effect of alloying on the stability and electronic structure of M2C type carbides — Di Wu, Yong Lu, et al. · (2024) | TGRS Research Map | TGRS