The liquid structure of Fe-4.30C and Fe-4.30C-0.21Ce alloys was studied by high temperature X-ray diffractometer. The results show that for Fe-C alloy the nearest neighbor distance of the eutectic alloy is 0.259-0.260...The liquid structure of Fe-4.30C and Fe-4.30C-0.21Ce alloys was studied by high temperature X-ray diffractometer. The results show that for Fe-C alloy the nearest neighbor distance of the eutectic alloy is 0.259-0.260 nm at the temperature range of 1200-1400℃, which increases to 0.269-0.271 nm with the addition of 0.21% (mass fraction) Ce in the Fe-C alloy at the same temperature range. There is a pre-peak at Q = 15.5 nm-1 on the original intensity curve and structure factor S(Q) of the liquid Fe-4.30C-0.21Ce alloy, which was caused by the Ce atoms in the C-Ce clusters. Combined with the shared face, the tetragonal structure can meet the requirement for the distance of Ce-Ce atoms. It also shows that the cluster size in the liquid Fe-4.30C-0.21Ce alloy increases with the decreasing temperature.展开更多
By introducing aparameter of difference in ferrite formation temperature between binary Fe-C and multicomponent system,and referring to the thermodynamic model for Fe-C binary system,a simplified thermodynamic model f...By introducing aparameter of difference in ferrite formation temperature between binary Fe-C and multicomponent system,and referring to the thermodynamic model for Fe-C binary system,a simplified thermodynamic model for pro-eutectoid ferrite formation in Fe-ΣXiC multicomponent structural steels(Xi=Mn,Si,Mo,Cr,Ni or Ti,etc)was suggested.The comparison of the calculated Ae3 temperatures with the measured data of steels 42 shows that the relative standard deviation and root-mean-square(RMS)error between them are only 0.71% and 8.92 K,respectively.However,the deviations between the same measured data and the values calculated from the superelement model are as high as 1.86% and 23.83 K,respectively.It can be concluded that the simplified thermodynamic model for pro-eutectoid ferrite formation in multicomponent structural steels is acceptable and the calculated Ae3 temperatures are in good agreement with the experimental data.展开更多
合金化是增加材料结构和性能多样性的重要手段.本文先从考虑最近邻相互作用的Ising模型出发,通过铁磁耦合研究二元合金的低温相分离、高温固溶体系,通过反铁磁耦合研究低温有序固溶、高温无序体系.以储氢合金中的Laves相V_(2x)Fe_(2)(1...合金化是增加材料结构和性能多样性的重要手段.本文先从考虑最近邻相互作用的Ising模型出发,通过铁磁耦合研究二元合金的低温相分离、高温固溶体系,通过反铁磁耦合研究低温有序固溶、高温无序体系.以储氢合金中的Laves相V_(2x)Fe_(2)(1–x)Zr和Sc_(x)Y_(1–x)Fe_(2)材料为例,采用基于结构识别的高通量第一原理计算,考虑结构简并度对配分函数的贡献,可以对合金材料进行有限温度下的理论预测.先通过第一原理计算得到基态(零温下)形成能,形成能大于零的体系Sc_(x)Y_(1–x)Fe_(2)在低温下相分离,根据自由能符号确定合金固溶的临界温度;形成能小于零的体系V_(2x)Fe_(2)(1–x)Zr在低温下倾向于形成有序相,根据比热的计算可以确定体系出现有序-无序转变的临界温度.其中,高通量第一原理计算和对应的结构简并度统计可以通过我们课题组发布的程序SAGAR(structures of alloy generation and recognition)实现.展开更多
基金This work was supported by the National Natural Science Foundation of China (No.59871025).
文摘The liquid structure of Fe-4.30C and Fe-4.30C-0.21Ce alloys was studied by high temperature X-ray diffractometer. The results show that for Fe-C alloy the nearest neighbor distance of the eutectic alloy is 0.259-0.260 nm at the temperature range of 1200-1400℃, which increases to 0.269-0.271 nm with the addition of 0.21% (mass fraction) Ce in the Fe-C alloy at the same temperature range. There is a pre-peak at Q = 15.5 nm-1 on the original intensity curve and structure factor S(Q) of the liquid Fe-4.30C-0.21Ce alloy, which was caused by the Ce atoms in the C-Ce clusters. Combined with the shared face, the tetragonal structure can meet the requirement for the distance of Ce-Ce atoms. It also shows that the cluster size in the liquid Fe-4.30C-0.21Ce alloy increases with the decreasing temperature.
基金Item Sponsored by National Natural Science Foundation of China(50075053)
文摘By introducing aparameter of difference in ferrite formation temperature between binary Fe-C and multicomponent system,and referring to the thermodynamic model for Fe-C binary system,a simplified thermodynamic model for pro-eutectoid ferrite formation in Fe-ΣXiC multicomponent structural steels(Xi=Mn,Si,Mo,Cr,Ni or Ti,etc)was suggested.The comparison of the calculated Ae3 temperatures with the measured data of steels 42 shows that the relative standard deviation and root-mean-square(RMS)error between them are only 0.71% and 8.92 K,respectively.However,the deviations between the same measured data and the values calculated from the superelement model are as high as 1.86% and 23.83 K,respectively.It can be concluded that the simplified thermodynamic model for pro-eutectoid ferrite formation in multicomponent structural steels is acceptable and the calculated Ae3 temperatures are in good agreement with the experimental data.
文摘合金化是增加材料结构和性能多样性的重要手段.本文先从考虑最近邻相互作用的Ising模型出发,通过铁磁耦合研究二元合金的低温相分离、高温固溶体系,通过反铁磁耦合研究低温有序固溶、高温无序体系.以储氢合金中的Laves相V_(2x)Fe_(2)(1–x)Zr和Sc_(x)Y_(1–x)Fe_(2)材料为例,采用基于结构识别的高通量第一原理计算,考虑结构简并度对配分函数的贡献,可以对合金材料进行有限温度下的理论预测.先通过第一原理计算得到基态(零温下)形成能,形成能大于零的体系Sc_(x)Y_(1–x)Fe_(2)在低温下相分离,根据自由能符号确定合金固溶的临界温度;形成能小于零的体系V_(2x)Fe_(2)(1–x)Zr在低温下倾向于形成有序相,根据比热的计算可以确定体系出现有序-无序转变的临界温度.其中,高通量第一原理计算和对应的结构简并度统计可以通过我们课题组发布的程序SAGAR(structures of alloy generation and recognition)实现.
