Calculation of valence electron structures and melting points in Ti–Al alloys with interstitial impurities

Abstract

According to the average lattice and atom model of the empirical electron theory (EET) of solids and molecules, effects of interstitial impurities on valence electron structures (VESs) and phase transformation of Ti–Al alloys are analysed. In particular, melting points or allotropic transformation in Ti–Al phase diagram affected by interstitial impurities are calculated using the bond energy formula of the EET. It is demonstrated that because of the effects of interstitial impurities, the atom states of VESs increase, and the chemical bonds are seriously anisotropic. Such changes in VESs and chemical bonds make the melting points decrease. The decrease in the melting points can be further estimated by the EET, which is basically consistent with the available experimental results.