运用密度泛函理论的第一性原理计算分析了MgZn2相的电子结构及相关磁性质。能带结构和态密度分析表明Zn4s和Zn4p轨道、Mg3s和Mg3p轨道分别发生sp态杂化,然后杂化态之间相互作用而形成Zn-Mg键;Mulliken布居分布计算显示:Zn1-Mg(Zn1是处...运用密度泛函理论的第一性原理计算分析了MgZn2相的电子结构及相关磁性质。能带结构和态密度分析表明Zn4s和Zn4p轨道、Mg3s和Mg3p轨道分别发生sp态杂化,然后杂化态之间相互作用而形成Zn-Mg键;Mulliken布居分布计算显示:Zn1-Mg(Zn1是处于晶格边缘的Zn原子)和Zn2-Mg(Zn2是处于晶格内部的Zn原子)电子云重叠布居数接近0,电子密度分析显示Zn-Mg之间电子密度分布具有明显的定域性。结合上述结果与Zn、Mg原子的电负性差异,确定Zn-Mg键为极性共价键。分态密度(PDOS)分析显示,Zn1-Mg键和Zn2-Mg键的差异主要表现在Zn24s轨道在-10^-6 e V区域对成键的贡献度高于Zn14s轨道,而Zn14s轨道在2~5 e V区域对成键的贡献度高于Zn24s轨道。进一步对MgZn2的积分自旋态密度和磁矩计算表明:MgZn2磁性质表现为顺磁性,其磁性主要来源于Zn1-Mg键中的2个自旋相同的未配对电子;MgZn2的顺磁性特性将使Al-Zn-Mg-Cu(7×××系)高强铝合金产生磁致塑性效应。展开更多
The microstructure of the as-cast, as-solution-treated and as-aged wrought magnesium alloy ZK60 was studied. The results indicate that the microstructure of the as-cast ZK60 alloy is mainly composed of network eutecti...The microstructure of the as-cast, as-solution-treated and as-aged wrought magnesium alloy ZK60 was studied. The results indicate that the microstructure of the as-cast ZK60 alloy is mainly composed of network eutectic (α-Mg+MgZn) and divorced eutectic MgZn, which semi-continuously distribute along the grain boundaries or in the interdendritic area and almost dissolve into the matrix after solid solution treatment. The Laves phase MgZn2 is not sensitive to the heat treatment and seems to form at the early stage of solidification and keeps its size and shape till the aging stage. It is believed that the occurrence of the Laves phase in the ZK60 alloy would possibly contribute to the defects. Many new phases, including MgZn phase which is different from that forms during eutectic reaction, precipitate after aging treatment.展开更多
文摘运用密度泛函理论的第一性原理计算分析了MgZn2相的电子结构及相关磁性质。能带结构和态密度分析表明Zn4s和Zn4p轨道、Mg3s和Mg3p轨道分别发生sp态杂化,然后杂化态之间相互作用而形成Zn-Mg键;Mulliken布居分布计算显示:Zn1-Mg(Zn1是处于晶格边缘的Zn原子)和Zn2-Mg(Zn2是处于晶格内部的Zn原子)电子云重叠布居数接近0,电子密度分析显示Zn-Mg之间电子密度分布具有明显的定域性。结合上述结果与Zn、Mg原子的电负性差异,确定Zn-Mg键为极性共价键。分态密度(PDOS)分析显示,Zn1-Mg键和Zn2-Mg键的差异主要表现在Zn24s轨道在-10^-6 e V区域对成键的贡献度高于Zn14s轨道,而Zn14s轨道在2~5 e V区域对成键的贡献度高于Zn24s轨道。进一步对MgZn2的积分自旋态密度和磁矩计算表明:MgZn2磁性质表现为顺磁性,其磁性主要来源于Zn1-Mg键中的2个自旋相同的未配对电子;MgZn2的顺磁性特性将使Al-Zn-Mg-Cu(7×××系)高强铝合金产生磁致塑性效应。
基金Projects(51771129,51401144,51771128)supported by the National Natural Science Foundation of China,Project supported by the Outstanding Innovative Teams of Higher Learning Institutions of Shanxi,ChinaProjects(2015021067,201601D011034)supported by the Natural Science Foundation of Shanxi Province,China+1 种基金Project(201703D421039)supported by the International Cooperation in Shanxi,ChinaProject supported by the China Scholarship Council。
基金Project(AA331050) supported by the Hi-tech Research and Development Program of ChinaProject(AA4003) supported by the Chongqing Science and Technology Commission, China
文摘The microstructure of the as-cast, as-solution-treated and as-aged wrought magnesium alloy ZK60 was studied. The results indicate that the microstructure of the as-cast ZK60 alloy is mainly composed of network eutectic (α-Mg+MgZn) and divorced eutectic MgZn, which semi-continuously distribute along the grain boundaries or in the interdendritic area and almost dissolve into the matrix after solid solution treatment. The Laves phase MgZn2 is not sensitive to the heat treatment and seems to form at the early stage of solidification and keeps its size and shape till the aging stage. It is believed that the occurrence of the Laves phase in the ZK60 alloy would possibly contribute to the defects. Many new phases, including MgZn phase which is different from that forms during eutectic reaction, precipitate after aging treatment.
