Ab initio calculations are used to understand the fundamental mechanism of the solid solution softening/hardening of the Mo-binary system.The results reveal that the Mo-Ti,Mo-Ta,Mo-Nb,and Mo-W interactions are primari...Ab initio calculations are used to understand the fundamental mechanism of the solid solution softening/hardening of the Mo-binary system.The results reveal that the Mo-Ti,Mo-Ta,Mo-Nb,and Mo-W interactions are primarily attractive with negative heats of formation,while the interactions of Mo-Re,and Mo-Zr would be mainly repulsive with positive heats of formation.It is also shown that the addition of Re and Zr would cause the solid solution softening of Mo by the decrease of the unstable stacking fault energy and the increase of ductility.On the contrary,the elements of W,Ta,Ti,and Nb could bring about the solid-solution hardening of Mo through the impediment of the slip of the dislocation and the decrease of ductility.Electronic structures indicate that the weaker/stronger chemical bonding due to the alloying elements should fundamentally induce the solid solution softening/hardening of Mo.The results are discussed and compared with available evidence in literatures,which could deepen the fundamental understanding of the solid solution softening/hardening of the binary metallic system.展开更多
Crystal growth is a complicated phase transition process.A perfect mechanism for practical crystal growth process has not been proposed and well recognized up till now.A model,i.e.screw dislocation model presented by ...Crystal growth is a complicated phase transition process.A perfect mechanism for practical crystal growth process has not been proposed and well recognized up till now.A model,i.e.screw dislocation model presented by F.C.Frank for imperfect crystal growth was adopted during early 1950’s.No systemic research on defects other than screw dislocation has been conducted during a quite long time. Since 1980’s,we have engaged systematically in the investigation of the defect mechanism of crystal growth,and our conclusion is that any defect providing step sources in the growing surface can make contribution to continuous crystal growth.These steps contain both complete(whole)steps and sub steps(incomplete steps).展开更多
基金Project(51801129)supported by the National Natural Science Foundation of ChinaProject supported by the State Key Laboratory of Powder Metallurgy,China。
文摘Ab initio calculations are used to understand the fundamental mechanism of the solid solution softening/hardening of the Mo-binary system.The results reveal that the Mo-Ti,Mo-Ta,Mo-Nb,and Mo-W interactions are primarily attractive with negative heats of formation,while the interactions of Mo-Re,and Mo-Zr would be mainly repulsive with positive heats of formation.It is also shown that the addition of Re and Zr would cause the solid solution softening of Mo by the decrease of the unstable stacking fault energy and the increase of ductility.On the contrary,the elements of W,Ta,Ti,and Nb could bring about the solid-solution hardening of Mo through the impediment of the slip of the dislocation and the decrease of ductility.Electronic structures indicate that the weaker/stronger chemical bonding due to the alloying elements should fundamentally induce the solid solution softening/hardening of Mo.The results are discussed and compared with available evidence in literatures,which could deepen the fundamental understanding of the solid solution softening/hardening of the binary metallic system.
文摘Crystal growth is a complicated phase transition process.A perfect mechanism for practical crystal growth process has not been proposed and well recognized up till now.A model,i.e.screw dislocation model presented by F.C.Frank for imperfect crystal growth was adopted during early 1950’s.No systemic research on defects other than screw dislocation has been conducted during a quite long time. Since 1980’s,we have engaged systematically in the investigation of the defect mechanism of crystal growth,and our conclusion is that any defect providing step sources in the growing surface can make contribution to continuous crystal growth.These steps contain both complete(whole)steps and sub steps(incomplete steps).
