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首页> 外文期刊>Journal of Physics, D. Applied Physics: A Europhysics Journal >A comparative study of Cr_7C_3, Fe_3C and e_2B in cast iron both from ab initio alculations and experiments
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A comparative study of Cr_7C_3, Fe_3C and e_2B in cast iron both from ab initio alculations and experiments

机译：从头算和实验对铸铁中Cr_7C_3，Fe_3C和e_2B的比较研究

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摘要

The ground state properties of three compounds, Cr_7C_3, Fe3C and Fe_2B, are investigated using ab initio calculations based on density functional theory. Formation enthalpy values indicate that Cr_7C_3 is the most stable crystal among the three compounds. Fe_3C is metastable which has a positive heat of formation value. The calculated bulk modulus, shear modulus and Young's modulus value of Cr_7C_3 are 311 GPa, 143.8 GPa and 374 GPa, respectively. The bulk modulus values of Fe_2B and Fe_3C are 194 GPa and 258 GPa. We also find that both the hardness and the stiffness of the Cr_7 C_3 type carbides can be improved by doping with B, W, Mo, etc. The bulk modulus of transition metal doped Fe_2B is considerably higher than pure Fe_2B. The electronic structures of Fe_2B and Fe_3C are ferromagnetic and the evaluated average magnetic moment of Fe is 2.09μB/atom for Fe_3C and 2.02μB/atom for Fe_2B, respectively. Micro-indentation test results indicate that Cr_7C_3 is the hardest phase among the three phases and shows excellent wear resistance performance under three-body abrasive experiments. The experimental results are in agreement with the theoretical prediction that Cr_7C_3 is the best both in stability and mechanical performance.
机译：使用基于密度泛函理论的从头算方法研究了Cr_7C_3，Fe3C和Fe_2B这三种化合物的基态性质。形成焓值表明Cr_7C_3是这三种化合物中最稳定的晶体。 Fe_3C是亚稳态的，具有正的形成热值。计算出的Cr_7C_3的体积模量，剪切模量和杨氏模量值分别为311 GPa，143.8 GPa和374 GPa。 Fe_2B和Fe_3C的体积模量值为194 GPa和258 GPa。我们还发现，通过掺杂B，W，Mo等，可以提高Cr_7 C_3型碳化物的硬度和刚度。过渡金属掺杂Fe_2B的体积模量明显高于纯Fe_2B。 Fe_2B和Fe_3C的电子结构是铁磁性的，Fe_3C的平均磁矩为2.09μB/原子，Fe_2B的平均磁矩为2.02μB/原子。微压痕测试结果表明，Cr_7C_3是三相中最硬的相，在三体磨料实验中显示出优异的耐磨性能。实验结果与理论预测一致，即Cr_7C_3在稳定性和机械性能方面均最佳。

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