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 effects of Yb/Zr micro-alloying on the microstructure,mechanical properties,and corrosion resistance of an Al-Zn-Mg-Cu alloy were systematically investigated.Upon the addition of Yb/Zr to the Al-Zn-Mg-Cu alloy,the...The effects of Yb/Zr micro-alloying on the microstructure,mechanical properties,and corrosion resistance of an Al-Zn-Mg-Cu alloy were systematically investigated.Upon the addition of Yb/Zr to the Al-Zn-Mg-Cu alloy,the grain boundaries were pinned by high-density nanosized Al_(3)(Yb,Zr)precipitates during extrusion deformation,consequently,the average grain size was significantly reduced from 232.7μm to 3.2μm.This grain refinement contributed substantially to the improvement in both strength and elongation.The ultimate tensile strength,yield strength,and elongation of the Yb/Zr modified alloy increased to 705.3 MPa,677.6 MPa,and 8.7%,respectively,representing enhancements of 16.2%,19.3%,and 112.2%compared to the unmodified alloy.Moreover,the distribution of MgZn_(2)phases along grain boundaries became more discontinuous in the Yb/Zr modified alloy,which effectively retarded the propagation of intergranular corrosion and improved the corrosion resistance.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Project(51501228)supported by the National Natural Science Foundation of ChinaProject(202109)supported by the Open Sharing Fund for the Large-scale Instruments and Equipments of Central South University,China。
文摘The effects of Yb/Zr micro-alloying on the microstructure,mechanical properties,and corrosion resistance of an Al-Zn-Mg-Cu alloy were systematically investigated.Upon the addition of Yb/Zr to the Al-Zn-Mg-Cu alloy,the grain boundaries were pinned by high-density nanosized Al_(3)(Yb,Zr)precipitates during extrusion deformation,consequently,the average grain size was significantly reduced from 232.7μm to 3.2μm.This grain refinement contributed substantially to the improvement in both strength and elongation.The ultimate tensile strength,yield strength,and elongation of the Yb/Zr modified alloy increased to 705.3 MPa,677.6 MPa,and 8.7%,respectively,representing enhancements of 16.2%,19.3%,and 112.2%compared to the unmodified alloy.Moreover,the distribution of MgZn_(2)phases along grain boundaries became more discontinuous in the Yb/Zr modified alloy,which effectively retarded the propagation of intergranular corrosion and improved the corrosion resistance.
