AI Article Synopsis
- The paper examines the stability, mechanical properties, and electronic structure of various carbides in steel using density functional theory (DFT).
- It establishes models for MC carbides (where M = Cr, Mo, V, Fe) and calculates properties like lattice constants, formation enthalpy, binding energy, and elastic modulus.
- Results indicate that stability correlates with the electron loss ability of metal elements, with MoC exhibiting the greatest hardness, while CrC has the lowest Poisson's ratio and the other phases maintain toughness and ductility.
Article Abstract
In this paper, the stability, mechanical properties and electronic structure of carbides in steel were calculated using the first-principles method based on the density functional theory (DFT). Firstly, the MC, MC, MC (M = Cr, Mo, V, Fe) carbides models were established. Then, different interphases' lattice constants, formation enthalpy, binding energy and elastic modulus were calculated. The stability, hardness, ductility and anisotropy of each phase were finally analyzed. The results show that these phases are stable, and the stability is closely related to the electron loss ability of its metal elements. The stronger the electron loss ability of its metal elements, the more stable the formed phase. As for MC carbides, MoC has the largest bulk modulus and hardness. As for MC carbides, the Poisson's ratio of CrC is the smallest, and all phases except for CrC show toughness and ductility. The anisotropy of MC carbides is relatively poor.
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Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11278027 | PMC |
| http://dx.doi.org/10.3390/ma17143498 | DOI Listing |
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