The electronic structures of TiAl-2M(M=V, Nb, Ta, Cr, Mo, W,Mn) alloy have been investigated using EHT band calculation method. Their bandstructures and average prperties have been obtained. The results show that dopi...The electronic structures of TiAl-2M(M=V, Nb, Ta, Cr, Mo, W,Mn) alloy have been investigated using EHT band calculation method. Their bandstructures and average prperties have been obtained. The results show that doping thetransition metal elements can effectively change the band structure and enable the alloysystem to show the stronger metallic feature. The dopants of V, Cr and Mn increase s-orbital component of Ti and Al in bonding orbital, therefore, there is more sphericalelectronic clound and weakly directional bonds in the crystal, which improve the duictil-ity of the alloy, Nb or Ta makes stronger bonding with Ti and Al, which improvestrength and oxidation resistance of the alloy.展开更多
文摘The electronic structures of TiAl-2M(M=V, Nb, Ta, Cr, Mo, W,Mn) alloy have been investigated using EHT band calculation method. Their bandstructures and average prperties have been obtained. The results show that doping thetransition metal elements can effectively change the band structure and enable the alloysystem to show the stronger metallic feature. The dopants of V, Cr and Mn increase s-orbital component of Ti and Al in bonding orbital, therefore, there is more sphericalelectronic clound and weakly directional bonds in the crystal, which improve the duictil-ity of the alloy, Nb or Ta makes stronger bonding with Ti and Al, which improvestrength and oxidation resistance of the alloy.
