Abstract—The enthalpies of formation of γ- and δ-modifications of the TiCu phase were estimated using the density-functional method. The enthalpies of formation are –22 and –12.8 kJ/mol for the γ- and δ-TiCu, respectively. The comparison of X-ray data and quantum-chemical calculations demonstrates that the discrepancy in the experimental values of enthalpy of formation of the TiCu crystals correlates with different content of the γ and δ modifications in the TiCu alloy.

中文翻译：

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密度泛函法估算TiCu的生成焓

摘要—用密度泛函方法估算了TiCu相的γ和δ变体形成的焓。γ-和Ti-CuCu的生成焓分别为–22和–12.8 kJ / mol。X射线数据和量子化学计算的比较表明，TiCu晶体形成焓的实验值差异与TiCu合金中γ和δ变体含量的不同有关。