| 引用本文格式: Wang Yan-Guang,Wang Jun-Kai,Huang Zhen-Xia,Qi Hai-Xin,Ke De-Qing. Effect of Nb doping on the elastic properties, hardness and electronic structure of Mo2FeB2 from first-principles calculations [J]. J. At. Mol. Phys., 2024, 41(2): 026008 (in Chinese) [王延广,王军凯,黄珍霞,戚海新,柯德庆. Nb掺杂对Mo2FeB2弹性、硬度和电子结构影响的第一性原理计算 [J]. 原子与分子物理学报, 2024, 41(2): 026008] |
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| Nb掺杂对Mo2FeB2弹性、硬度和电子结构影响的第一性原理计算 |
| Effect of Nb doping on the elastic properties, hardness and electronic structure of Mo2FeB2 from first-principles calculations |
| 摘要点击 229 全文点击 36 投稿时间：2022-10-13 修订日期：2022-10-30 |
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| DOI编号
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| 中文关键词
Nb掺杂 Mo2FeB2 力学性能 电子结构 第一原理计算 |
| 英文关键词
Nb doping Mo2FeB2 mechanical properties electronic structure first-principles calculations |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| Mo2FeB2具有耐高温、耐磨、高强度，是一种良好的硼基金属陶瓷材料，在模具领域有很广阔的应用前景。本文采用第一性原理计算的方法，研究了Nb元素掺杂Mo2FeB2合金的结构稳定性、弹性、硬度和电子结构。结合能和生成焓的计算结果表明，Nb在Mo2FeB2中更容易占据Fe位置，并且在Fe位掺Nb的Mo2FeB2比在Mo位处掺Nb具有更好的力学性能。此外，计算结果还表明，Nb掺杂可以提高Mo2FeB2的剪切模量、杨氏模量、体积模量和硬度，但塑性略有下降，合适的掺杂浓度应为2.5 at.%。电子结构计算结果表明，Nb掺杂Mo2FeB2力学性能的提高可归因于Nb-B共价键的形成。 |
| 英文摘要
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| Mo2FeB2 is a good boron based cermet material with high temperature resistance, wear resistance and high strength. It has broad application in the field of mould. The structural stability, elastic properties, hardness and electronic structure of Mo2FeB2 with Nb alloying were investigated by using first-principles calculations. The calculated cohesive energy and formation enthalpy showed that Nb prefer to occupy the Fe atom of Mo2FeB2, and the Nb at Fe site doped Mo2FeB2 possess better mechanical properties compared with that at Mo site. Moreover, the calculated results showed Nb doping could increase the shear modulus, Young’s modulus, bulk modulus and hardness, but slightly decrease the ductility and the suitable doping concentration should be 2.5 at. %. The calculated electronic structure indicated that the increasing of mechanical properties is attributed to the formation of Nb-B covalent bonds. |
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