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首页> 外文期刊>Journal of Materials Research >Mechanical properties and chemical bonding of M_2B and M_2B_(0.75)C_(0.25) (M = Fe, Cr, W, Mo, Mn) compounds
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Mechanical properties and chemical bonding of M_2B and M_2B_(0.75)C_(0.25) (M = Fe, Cr, W, Mo, Mn) compounds

机译：M_2B和M_2B_（0.75）C_（0.25）（M = Fe，Cr，W，Mo，Mn）化合物的力学性能和化学键合

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摘要

The phase stability, equilibrium lattice parameters, mechanical properties, and chemical bonding of M2B and M2B0.75C0.25 (M = Fe, Cr, W, Mo, Mn) were studied using first-principles calculations within density functional theory. These compounds are thermodynamic stability structures, and the M2B0.75C0.25 stability is worse than that of M2B. The equilibrium lattice parameters are consistent with other available experimental and theoretical data. Stress-strain and Voigt-Reuss-Hill approximations were used to estimate the elastic constants (C-ij) and moduli (B, G, E), respectively. The bulk modulus and the ductility increased by adding an appropriate amount of C to the M2B. The compound hardness was studied using a theoretical method based on the work of Tian. The chemical bonding of these compounds was estimated using the Mulliken population analysis and density of states, and the results indicate that the bonding behaviors of these compounds arc combinations of metallic and covalent bonds.
机译：使用密度泛函理论中的第一性原理研究了M2B和M2B0.75C0.25（M = Fe，Cr，W，Mo，Mn）的相稳定性，平衡晶格参数，力学性能和化学键合。这些化合物是热力学稳定性结构，M2B0.75C0.25的稳定性比M2B差。平衡晶格参数与其他可用的实验和理论数据一致。应力应变和Voigt-Reuss-Hill近似分别用于估计弹性常数（C-ij）和模量（B，G，E）。通过向M2B中添加适量的C，可以提高体积模量和延展性。基于田的工作，使用理论方法研究了复合硬度。这些化合物的化学键合是通过Mulliken种群分析和状态密度估算的，结果表明这些化合物的键合行为是金属键和共价键的组合。

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  • 来源
    《Journal of Materials Research》 |2018年第22期|3665-3676|共12页
  • 作者

    Liu Yangzhen; Fu Hanguang; Li Wei; Xing Jiandong; Li Yefei; Zheng Baochao;

  • 作者单位

    Jinan Univ, Inst Adv Wear & Corros Resistant & Funct Mat, Guangzhou 510632, Guangdong, Peoples R China;

    Beijing Univ Technol, Sch Mat Sci & Engn, Beijing 100124, Peoples R China;

    Jinan Univ, Inst Adv Wear & Corros Resistant & Funct Mat, Guangzhou 510632, Guangdong, Peoples R China;

    Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China;

    Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China;

    Jinan Univ, Inst Adv Wear & Corros Resistant & Funct Mat, Guangzhou 510632, Guangdong, Peoples R China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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