In the present study,molecular dynamic simulation(MD)was used to investigate the plastic deformation process of the Fe-Mn alloys with different Mn contents.The influences of Mn contents ranging from 10%to 30%(at%)on t...In the present study,molecular dynamic simulation(MD)was used to investigate the plastic deformation process of the Fe-Mn alloys with different Mn contents.The influences of Mn contents ranging from 10%to 30%(at%)on the deformation behavior and the controlling mechanism of the Fe-base alloys were analyzed.The results show that phase transformations and{112}<111>_(BCC)deformation twinning occur in all Fe-Mn alloys but follow different deformation paths.In the Fe-10%Mn alloy the deformation twinning mechanism obeys the FCC-related path,the Fe-20%Mn alloy involves both the FCC-and HCP-related paths,and the deformation of the Fe-30%Mn alloy is dominated by the HCP-related twinning path.The addition of Mn can increase the stacking fault energy and retard the activation of slip systems as well as the formation of stacking faults.Thus,a higher content of Mn can delay the FCC®ε-martensite and the subsequentε-martensite®BCC phase transition at the intersection of twoε-martensitic bands.Therefore,the addition of Mn alloying element increases the yield strength and reduces the elastic modulus of the Fe-Mn alloys.The formation of deformation twins will contribute to the work-hardening effect and delay the necking and fracture of alloys.It is expected that the results in the present study will provide theoretical reference for the design and optimization of high-performance steels.展开更多
提出一种基于路径优化的非平衡自由能预测方法。首先,通过建立蛋白质复合物解离的多目标优化模型找出一条能耗小、速度快的拉伸分子动力学SMD(Steered Molecular Dynamics)解离路径,然后,沿此路径计算解离自由能。与Jarzynski按平均力势...提出一种基于路径优化的非平衡自由能预测方法。首先,通过建立蛋白质复合物解离的多目标优化模型找出一条能耗小、速度快的拉伸分子动力学SMD(Steered Molecular Dynamics)解离路径,然后,沿此路径计算解离自由能。与Jarzynski按平均力势PMF(Potentials of Mean Force)的外推方法相比,本文方法有较高的预测效率,数值算例也给出了与实验值比较的预测精度。通过拉伸分子动力学模拟还可以揭示小配体与蛋白质之间的解离全过程,为药物设计提供重要的结构信息。展开更多
基金supported by grants from International S&T Cooperation Program of China(2010DFA31710)The National Natural Science Foundation of China(11204267)The doctoral fund of innovation from Beijing University of Technology and by a grant from The Italian Association for Cancer Research(AIRC No IG 10412)~~
基金Project(51901248)supported by the National Natural Science Foundation of ChinaProject(2023JJ40742)supported by the Natural Science Foundation of Hunan Province,China。
文摘In the present study,molecular dynamic simulation(MD)was used to investigate the plastic deformation process of the Fe-Mn alloys with different Mn contents.The influences of Mn contents ranging from 10%to 30%(at%)on the deformation behavior and the controlling mechanism of the Fe-base alloys were analyzed.The results show that phase transformations and{112}<111>_(BCC)deformation twinning occur in all Fe-Mn alloys but follow different deformation paths.In the Fe-10%Mn alloy the deformation twinning mechanism obeys the FCC-related path,the Fe-20%Mn alloy involves both the FCC-and HCP-related paths,and the deformation of the Fe-30%Mn alloy is dominated by the HCP-related twinning path.The addition of Mn can increase the stacking fault energy and retard the activation of slip systems as well as the formation of stacking faults.Thus,a higher content of Mn can delay the FCC®ε-martensite and the subsequentε-martensite®BCC phase transition at the intersection of twoε-martensitic bands.Therefore,the addition of Mn alloying element increases the yield strength and reduces the elastic modulus of the Fe-Mn alloys.The formation of deformation twins will contribute to the work-hardening effect and delay the necking and fracture of alloys.It is expected that the results in the present study will provide theoretical reference for the design and optimization of high-performance steels.
文摘提出一种基于路径优化的非平衡自由能预测方法。首先,通过建立蛋白质复合物解离的多目标优化模型找出一条能耗小、速度快的拉伸分子动力学SMD(Steered Molecular Dynamics)解离路径,然后,沿此路径计算解离自由能。与Jarzynski按平均力势PMF(Potentials of Mean Force)的外推方法相比,本文方法有较高的预测效率,数值算例也给出了与实验值比较的预测精度。通过拉伸分子动力学模拟还可以揭示小配体与蛋白质之间的解离全过程,为药物设计提供重要的结构信息。
