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薛春,杨千华,楚志兵,桂海莲,拓雷锋,高虹,沈卫强.温度对单晶镁拉伸性能影响的分子动力学研究[J].稀有金属材料与工程(英文),2021,50(5):1812~1816.[Xue Chun,Yang Qianhua,Chun Zhibing,Gui Hailian,Tuo Leifeng,Gao Hong and Shen Weiqiang.Molecular dynamics study of the influence of temperature on tensile properties ofsingle crystal Magnesium[J].Rare Metal Materials and Engineering,2021,50(5):1812~1816.]
Molecular dynamics study of the influence of temperature on tensile properties ofsingle crystal Magnesium
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Received:July 03, 2020  
DOI:
Key words: single crystal magnesium  molecular dynamics  temperature  crystal structure  dislocation density
Foundation item:国家重点研发计划(2018YFB1307902);国家自然科学基金(U1710113);山西省研究生联合培养基地人才培养项目(2018JD33);山西省青年拔尖人才;山西省优秀青年基金(201901D211312);山西省高等学校创新人才优秀青年学术带头人;山西省高等学校科技成果转化培育项目(2019KJ028);山西省新兴产业领军人才;山西省研究生教育创新计划 (2019SY482)
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Xue Chun,Yang Qianhua,Chun Zhibing,Gui Hailian,Tuo Leifeng,Gao Hong and Shen Weiqiang  
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Abstract:
      As a kind of high quality metal material, magnesium is widely used in various fields. There is little research on the molecular level of magnesium. In this paper, the effect of temperature on the properties of single crystal magnesium at a tensile rate of 10^10s^-1 was studied by using molecular dynamics simulation method, and stress-strain analysis, potential energy strain analysis, common neighbor analysis, dislocation density analysis and other operations were performed on the results. The results show that the peak tensile strength of monocrystalline magnesium decreases with the increase of temperature, and the corresponding strain value of each peak point decreases with the increase of temperature. HCP before the peak stress appears first converted into Other structures without dislocation, after the peak stress in the FCC, BCC structure appeared at the same time produce dislocation, dislocation mainly for 1/3<-1100> dislocation and unknown dislocation structure, the corresponding crystal structure transformation and the generation of dislocation about lag strain values of stress peaks around 0.45%, and the effects of temperature on lag value is not big, crystal structure transformation and the generation of dislocation and with the increase of temperature in advance.