We have calculated the electronic Structures of O-doped and N-doped r-TiAl using the firstprinciples discrete variational method (DVM) with the aim to understand the solution hardening effects of oxygen and nitrogen ...We have calculated the electronic Structures of O-doped and N-doped r-TiAl using the firstprinciples discrete variational method (DVM) with the aim to understand the solution hardening effects of oxygen and nitrogen in r-TiAl. Our combination analysis on the electronic density, density of states (DOS) and the local environment total bond orders (LTBO) will show that, X atom (X is O or N) can strongly bind with its six surrounding atoms via electronic hybridizations of Ti-3d/X-2p and Al-3p/X-2p. As a sequence, there forms a 'hard' cohesive region around the impurity atom. A pinning model based on the calculations is proposed to explain the hardening effects. The consistent results are obtained between the present calculation and formal test experiments.展开更多
基金National Pandeng Research Project of China under the giant nUmberof 95-Yu-41 and the National Natural Science FOundationof
文摘We have calculated the electronic Structures of O-doped and N-doped r-TiAl using the firstprinciples discrete variational method (DVM) with the aim to understand the solution hardening effects of oxygen and nitrogen in r-TiAl. Our combination analysis on the electronic density, density of states (DOS) and the local environment total bond orders (LTBO) will show that, X atom (X is O or N) can strongly bind with its six surrounding atoms via electronic hybridizations of Ti-3d/X-2p and Al-3p/X-2p. As a sequence, there forms a 'hard' cohesive region around the impurity atom. A pinning model based on the calculations is proposed to explain the hardening effects. The consistent results are obtained between the present calculation and formal test experiments.
