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研究了 TiFe_xM_y 合金氢化物(M 代表 Mn,Ni,Co,Zr,Nb,V,Cr 和 Al,x≥0.5,y≤0.3)分解自由能变化△G 与形成热△H 和元素原子参数间的关系。结果表明;氢化物分解时的△G可以用合金组成元素的原子尺寸因素、元素的平均电负性差和平均外层电子数的半经验方程式来表示,并由此可推出氢化物分解热△H,计算预报值与实际值相符,相差在5kJ(mol H_2)~(-1)以内。比较三参数对△H 的贡献大小表明,TiFe_xM_y 合金的△H 主要受电负性差或电子因素控制。
The variation of the dissociation free energy ΔG of TiFe_xM_y alloy hydride (M stands for Mn, Ni, Co, Zr, Nb, V, Cr and Al, x≥0.5, y≤0.3) relationship. The results show that the △ G of the hydride dissociation can be expressed by the semi-empirical equation of the atomic size of the alloy elements, the average electronegativity difference of the elements and the average number of outer electrons, and thus the hydride decomposition heat ΔH , The predicted value is in accordance with the actual value, the difference is within 5kJ (mol H_2) ~ (-1). The comparison of the contribution of the three parameters to △ H shows that the △ H of TiFe_xM_y alloy is mainly controlled by the poor electronegativity or the electronic factor.