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Regulating the mechanical properties of nanocrystalline nickel via molybdenum segregation: an atomistic study

机译：通过钼偏析调节纳米晶镍的力学性能：原子学研究

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摘要

The effects of segregation of impurity molybdenum (Mo) atoms on the tensile mechanical properties of nanocrystalline nickel (Ni) are investigated with molecular dynamics simulation. The results show that the segregation of Mo atoms induces an obvious increase in the elastic modulus and strength of nanocrystalline Ni, and the strengthening effect is more significant with smaller grain size. When the grain size decreases below a critical value, at which the softening occurs in non-segregated Ni-Mo alloy, no evident softening phenomenon is observed in Mo-segregated systems. Furthermore, based on a bicrystal configuration, it is found that Mo atoms segregating to the grain boundary reduce the energy and mobility of the grain boundary, increasing the grain boundary stability and thus accommodating the strengthening. The present findings will shed light on the fabrication of high strength nanocrystalline materials by controlling the segregation of atoms.
机译：分子动力学模拟研究了杂质钼（MO）原子对纳米晶镍（Ni）拉伸力学性能的影响。 结果表明，钼原子的偏析诱导纳米晶体的弹性模量和强度的明显增加，并且强化效果具有较小的晶粒尺寸。 当晶粒尺寸减少低于临界值时，在非分离的Ni-Mo合金中发生软化时，在Mo-隔离系统中没有观察到明显的软化现象。 此外，基于双结构配置，发现莫原子对晶界进行分离，降低了晶界的能量和迁移率，增加了晶粒边界稳定性，从而适应强化。 通过控制原子的偏析，本发现将在高强度纳米晶体材料的制造上脱光。

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  • 来源
    《Nanotechnology》 |2019年第27期|共9页
  • 作者

    Li Qian; Zhang Jiayong; Tang Huayuan; Ye Hongfei; Zheng Yonggang;

  • 作者单位

    Dalian Univ Technol Int Res Ctr Computat Mech State Key Lab Struct Anal Ind Equipment Dept Engn Mech Fac Vehicle Engn &

    Mech Dalian 116024 Peoples R China;

    Dalian Univ Technol Int Res Ctr Computat Mech State Key Lab Struct Anal Ind Equipment Dept Engn Mech Fac Vehicle Engn &

    Mech Dalian 116024 Peoples R China;

    Dalian Univ Technol Int Res Ctr Computat Mech State Key Lab Struct Anal Ind Equipment Dept Engn Mech Fac Vehicle Engn &

    Mech Dalian 116024 Peoples R China;

    Dalian Univ Technol Int Res Ctr Computat Mech State Key Lab Struct Anal Ind Equipment Dept Engn Mech Fac Vehicle Engn &

    Mech Dalian 116024 Peoples R China;

    Dalian Univ Technol Int Res Ctr Computat Mech State Key Lab Struct Anal Ind Equipment Dept Engn Mech Fac Vehicle Engn &

    Mech Dalian 116024 Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 特种结构材料;
  • 关键词

    molecular dynamics simulation; nanocrystalline metal; grain boundary stability; segregation; nickel-molybdenum system; strength;

    机译：分子动力学模拟;纳米晶金属;晶界稳定性;隔离;镍 - 钼系统;力量;

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