采用CALPHAD(CALculation of PHAse Diagrams)方法重新对Mg-Al-Gd三元系进行评估,获得一套自洽的热力学参数。用Mg_(x)(TM,Mg)_(6)(RE,Mg)_(8)热力学模型(TM=过渡金属,RE=稀土金属)描述长周期堆积有序相14H和18R。计算代表性的等温截面...采用CALPHAD(CALculation of PHAse Diagrams)方法重新对Mg-Al-Gd三元系进行评估,获得一套自洽的热力学参数。用Mg_(x)(TM,Mg)_(6)(RE,Mg)_(8)热力学模型(TM=过渡金属,RE=稀土金属)描述长周期堆积有序相14H和18R。计算代表性的等温截面、垂直截面、液相线投影图和相关的零变量反应,与实验数据进行比较,表明所得热力学参数的可靠性。绘制了整个三元体系的反应图,并对几种Mg-Al-Gd合金的Scheil凝固路径和相分数进行计算和分析,清楚地描述了凝固过程中各相的形成以及γ和LPSO相的相分数随Gd成分的变化,这些是影响Mg-Al-Gd合金的显微硬度、极限抗拉强度和屈服强度的重要因素。展开更多
The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the ...The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the first-principles calculation. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heats of formation and cohesive energies show that Al_2Ca has the strongest alloying ability and structural stability. The densities of states（DOS）, Mulliken electron occupation number, metallicity and charge density difference of these compounds are given. The elastic constants of Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca phases are calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio are derived. The calculations of thermodynamic properties show that the Gibbs free energies of Al_2Ca and Mg_2 Sn are lower than that of Mg_（17）Al_（12）, which indicates that Al_2Ca and Mg_2 Sn are more stable than Mg_（17）Al_（12） phase. Hence, the heat resistance of Mg-Al-based alloys can be improved by adding Ca and Sn additions.展开更多
基金The financial supports from the National Key Laboratory of Science and Technology on High-strength Structural Materialsthe National Natural Science Foundation of China(No.51771235)。
文摘采用CALPHAD(CALculation of PHAse Diagrams)方法重新对Mg-Al-Gd三元系进行评估,获得一套自洽的热力学参数。用Mg_(x)(TM,Mg)_(6)(RE,Mg)_(8)热力学模型(TM=过渡金属,RE=稀土金属)描述长周期堆积有序相14H和18R。计算代表性的等温截面、垂直截面、液相线投影图和相关的零变量反应,与实验数据进行比较,表明所得热力学参数的可靠性。绘制了整个三元体系的反应图,并对几种Mg-Al-Gd合金的Scheil凝固路径和相分数进行计算和分析,清楚地描述了凝固过程中各相的形成以及γ和LPSO相的相分数随Gd成分的变化,这些是影响Mg-Al-Gd合金的显微硬度、极限抗拉强度和屈服强度的重要因素。
基金Project(20131083) supported by the Doctoral Starting up Foundation of Liaoning Province,ClhinaProject(LT201304) supported by the Program for Liaoning Innovative Research Team in University,ChinaProject(2013201018) supported by the Key Technologies Research and Development Program of Liaoning Province,China
文摘The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the first-principles calculation. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heats of formation and cohesive energies show that Al_2Ca has the strongest alloying ability and structural stability. The densities of states（DOS）, Mulliken electron occupation number, metallicity and charge density difference of these compounds are given. The elastic constants of Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca phases are calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio are derived. The calculations of thermodynamic properties show that the Gibbs free energies of Al_2Ca and Mg_2 Sn are lower than that of Mg_（17）Al_（12）, which indicates that Al_2Ca and Mg_2 Sn are more stable than Mg_（17）Al_（12） phase. Hence, the heat resistance of Mg-Al-based alloys can be improved by adding Ca and Sn additions.
