微观尺度下单晶铜熔点多因素影响的分子动力学模拟研究

发布时间：2018-10-19 16:28

【摘要】：基于分子动力学方法,利用嵌入原子势(EAM)函数,在微观尺度下研究了影响单晶铜熔点的多种因素。首先利用势函数计算单晶铜的晶格常数和弹性常数,以此验证本研究所采用势函数的准确性,然后利用能量体积法、径向分布函数法和键对分析技术对模拟得到的结果进行分析,测得单晶铜熔点约为1 380K。分析了模型大小、升温速率、晶体缺陷对铜熔点的影响,研究发现模型大小、升温速率对熔点的影响不大,随着升温速率的增大,达到熔点所需的时间越短。晶体缺陷的存在使金属材料晶格点阵稳定性下降,熔化需要的热量减少,熔点相应降低,与实际熔点情况一致。
[Abstract]:Based on the molecular dynamics method, the factors affecting the melting point of single crystal copper were studied on the micro scale by using the (EAM) function of embedded atom potential. The potential function is used to calculate the lattice and elastic constants of single crystal copper, so as to verify the accuracy of the potential function used in this study, and then the energy volume method is used. The radial distribution function method and bond pair analysis technique were used to analyze the simulated results, and the melting point of single crystal copper was measured to be about 1 380 K. The effects of model size, heating rate and crystal defect on the melting point of copper were analyzed. It was found that the size of the model and the rate of heating had little effect on the melting point. With the increase of the heating rate, the time needed to reach the melting point was shorter. Due to the existence of crystal defects, the lattice stability of metallic materials is decreased, the heat needed for melting is reduced, and the melting point is reduced accordingly, which is consistent with the actual melting point.
【作者单位】：重庆理工大学机械工程学院;
【基金】：国家自然科学基金联合基金(U1530140);国家自然科学基金(11302272) 重庆市基础与前沿研究计划项目合同(CSTC2016JCYJA0517)
【分类号】：TG146.11

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