【摘要】 基于"固体与分子经验电子理论",计算了工业纯钛中的α-Ti相及非金属元素形成的α-Ti-S(S代表O、N、C)相的价电子结构,并计算了α-Ti相及α-Ti-S相的α?β转变温度。计算结果表明,工业纯钛中的非金属元素氧、碳、氮能够显著提高α?β转变温度,扩大α相区,是稳定α相区的元素,这与实际情况相符合。更多还原

【Abstract】 Based on the empirical electron theory of solid and molecule (EET), the valence electron structures of α-Ti and α-Ti-S (S denotes elements of O, N and C) which exist in commercial pure titanium were calculated, and the transition temperatures of α?β were also calculated for α-Ti and α-Ti-S phases. The results show that the non-metal elements of oxygen, nitrogen and carbon in commercial pure titanium can markedly enhance the transition temperature of α?β, and enlarge α phase zone, and they are the stable elements of α phase, the theoretically calculated results agree well with the practical situations.更多还原