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ZnX₂-AgX（X=Cl,Br）体系的热力学评估

Thermodynamic assessment of the systems ZnX₂-AgX（X=Cl,Br）

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【Author】 Liu Na~1,Bao Xinhua~(1*),Shen Jianyun~2 and Gong Weiping~3 (1.Laboratory of Chemical Data Mining;Department of Chemistry;Shanghai University,Shanghai,200444,China;2. Mining;Metallurgy & Materials Research Department;General Research Institute for Non-Ferrous Metals,Beijing, 100088,China;3.National Key Laboratory for Powder Metallurgy,Central South University,Changsha,410083,Hunan, China)

【机构】上海大学化学系计算机化学研究室；北京有色金属研究总院矿物资源与冶金材料研究所；中南大学粉末冶金国家重点实验室；

【摘要】锌银的卤化物熔盐在电池、光学玻璃等方面具有重要的用途,而含卤化锌熔盐因其强烈吸水性和易玻璃化,相图实验测试大受限制。本文利用CALPHAD（Calculation of Phase Diagram）技术,热力学评估计算了ZnX₂-AgX（X=Cl,Br）体系在整个成分范围内的平衡相图,建立了相图与热力学数据库。评估过程中均采用双亚晶格离子溶液模型（Ag⁺）_p:（X^-,ZnX₂）_Q描述体系液相结构。通过对已有的相图和热力学实验数据的精确评估,优化计算了ZnCl₂-AgCl体系在768 K,ZnBr₂-AgBr体系在773 K时的液相混合焓,分别获得自洽的热力学参数,计算结果与实验值非常吻合。更多还原

【Abstract】 The Zinc Halide + Silver Halide systems are important in batteries and optical glass,but experiments have been seriously hindered for the galss-forming tendency and hygroscopic of such systems.In the paper,the systems have been optimized by using the CALPHAD technique,the liquid phases were described by the two-sublatitice ionic model（Ag⁺） p:（X^-,ZnX₂）_Q,two sets of self-consistent thermodynamic functions have been gained.The calculations show good agreement with experimental phase diagrams and thermodynamic values.更多还原