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基于原子和分子共存理論的Al-Ti熔體反應能力表征

Representation of reaction abilities for Al-Ti binary melts based on the atom-molecule coexistence theory

  • 摘要: 基于原子和分子共存理論建立計算Al-Ti二元合金系結構單元質量作用濃度的熱力學模型.利用文獻報道的2073、2173和2273 K下Al-Ti二元系的活度計算了生成Al3Ti、AlTi和Al11Ti5反應的平衡常數,并進一步得到其標準摩爾吉布斯自由能的表達式.使用文獻報道的不同溫度下Al-Ti二元合金系全濃度范圍內組元Al和Ti的活度aAlaTi與原子和分子共存理論定義的質量作用濃度NAlNTi進行比較.結果表明:在Al-Ti二元合金熔體全濃度范圍內計算得到的質量作用濃度NAlNTi與文獻報道的活度符合很好.同時,計算得到的Al-Ti二元合金系中結構單元Al3Ti和Al11Ti5的平衡物質的量與其質量作用濃度的關系呈"棒狀",而結構單元AlTi的平衡物質的量與其質量作用濃度的關系呈"紡錘"形.

     

    Abstract: A thermodynamic model is proposed for calculating the mass action concentration of structural units in the Al-Ti binary melt system based on the atom-molecule coexistence theory. The standard equilibrium constants of reactions for forming three associated molecules as Al3Ti,Al Ti,and Al11Ti5 in the Al-Ti binary melt system at the temperature of 2073 to 2273 K are calculated based on the activity reported in the literature,and the expressions of the standard molar Gibbs free energy change of reactions are obtained.Meanwhile,the calculated mass action concentrations NAl and NTi of Al and Ti are compared with the reported activities of both Al and Ti in the full composition range of the Al-Ti binary melt system at different temperatures from the literature. The results show that the calculated mass action concentrations NAl and NTi are in agreement with the activities aAl and aTi in the reported literature. The relationship between the calculated mass action concentration Ni and the calculated equilibrium amount of substance ni of Al3Ti and Al11Ti5 in the Al-Ti binary melt system is rod-type. However,the relationship between the calculated mass action concertation NAlTi and the calculated equilibrium amount of substance nAlTi in this binary melt system is spindle-type.

     

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