Taking Ta–W alloy system as an example, the concentration formulae of alloy genes of DO3-type alloys in BCC structures were derived on the basis of the theory of alloy genes and the number of coordination atoms. The ...Taking Ta–W alloy system as an example, the concentration formulae of alloy genes of DO3-type alloys in BCC structures were derived on the basis of the theory of alloy genes and the number of coordination atoms. The concentrations of alloy genes of DO3-TaW3 and DO3-Ta3W ordered alloys were calculated as functions of composition xW and ordering degree （s）. When s=smax, the concentrations of alloy genes of stoichiometric DO3-TaW3 compound are equal to those of alloys, that is, x8^Ta=0.25（at）,x4^W=0.5（at）,x8^W=0.25（at）The concentrations of alloy genes of stoichiometric DO3-Ta3W compound are also equal to those of alloys, that is,x0^Ta=0.25（at）,x4^Ta=0.5（at）,x0^W=0.25（at）. As ordering degree decreases, alloy genes of DO3-TaW3 and DO3-Ta3W ordered alloys will split. And the degree of splitting of alloy genes increases with the ordering degree decreasing. The atomic states and properties of DO3-TaW3 and DO3-Ta3W ordered alloys were calculated as a function of composition xW. The reason was pointed out that preparation of DO3-TaW3 and DO3-Ta3W intermetallic compounds is difficult due to small differences in their cohesive energies. It will provide theoretical guidance for the scientific designation to new candidate for ultra- high-temperature materials in areo-engine applications.展开更多
基金Project(50954006) supported by the National Natural Science Foundation of ChinaProject(2014-12) supported by the Environmental Protection Department of Hunan,China+1 种基金Project(2016TP1007) supported by the Hunan Provincial Science and Technology Plan Project,ChinaProject(2016-01) supported by the Development and Reform Commission of Hunan Province,China
文摘Taking Ta–W alloy system as an example, the concentration formulae of alloy genes of DO3-type alloys in BCC structures were derived on the basis of the theory of alloy genes and the number of coordination atoms. The concentrations of alloy genes of DO3-TaW3 and DO3-Ta3W ordered alloys were calculated as functions of composition xW and ordering degree （s）. When s=smax, the concentrations of alloy genes of stoichiometric DO3-TaW3 compound are equal to those of alloys, that is, x8^Ta=0.25（at）,x4^W=0.5（at）,x8^W=0.25（at）The concentrations of alloy genes of stoichiometric DO3-Ta3W compound are also equal to those of alloys, that is,x0^Ta=0.25（at）,x4^Ta=0.5（at）,x0^W=0.25（at）. As ordering degree decreases, alloy genes of DO3-TaW3 and DO3-Ta3W ordered alloys will split. And the degree of splitting of alloy genes increases with the ordering degree decreasing. The atomic states and properties of DO3-TaW3 and DO3-Ta3W ordered alloys were calculated as a function of composition xW. The reason was pointed out that preparation of DO3-TaW3 and DO3-Ta3W intermetallic compounds is difficult due to small differences in their cohesive energies. It will provide theoretical guidance for the scientific designation to new candidate for ultra- high-temperature materials in areo-engine applications.
