Bi-Te二元体系的热力学优化
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摘要
在综合评估Bi-Te体系实验数据的基础上,结合第一性原理方法计算的各中间化合物的摩尔形成焓,采用CALPHAD方法优化和计算该二元合金体系的平衡相图。液相采用置换式溶体溶液模型,对于化学计量比中间化合物Bi_7Te_3、Bi_2Te_3以及具有较大固溶度的中间相Bi_2Te、BiTe,分别采用Neumann-Kopp规则以及双亚点阵模型描述其热力学函数。通过优化,得到一组合理自洽的热力学参数,并利用该热力学参数计算相图。计算的相图与文献报道的实验信息吻合较好,计算的863 K下液相Bi的活度以及混合焓也与已有的热化学数据符合良好。
Based on comprehensive assessment of experimental phase diagram data, and the calculated molar formation enthalpy of intermediate compounds by first principle method, thermodynamic optimization on the Bi-Te binary system was carried out by using the CALPHAD method. The liquid phase was described with the substitutional solution model. The thermodynamic functions of stoichiometric intermediate compounds Bi_7Te_3, Bi_2Te_3 and intermediate phases with wide solid solubility Bi_2Te, Bi Te were explained by the Neumann-Kopp rule and two sub-lattice model, respectively. A set of self-consistent thermodynamic parameters was obtained through thermodynamic assessment. Using these thermodynamic parameters, the calculated phase diagram shows a well fit to the reported experimental information. The calculated activity of Bi in liquid and mixing enthalpy of liquid at 863 K are also in fairly good agreement with all the available thermochemical data.
Based on comprehensive assessment of experimental phase diagram data, and the calculated molar formation enthalpy of intermediate compounds by first principle method, thermodynamic optimization on the Bi-Te binary system was carried out by using the CALPHAD method. The liquid phase was described with the substitutional solution model. The thermodynamic functions of stoichiometric intermediate compounds Bi_7Te_3, Bi_2Te_3 and intermediate phases with wide solid solubility Bi_2Te, Bi Te were explained by the Neumann-Kopp rule and two sub-lattice model, respectively. A set of self-consistent thermodynamic parameters was obtained through thermodynamic assessment. Using these thermodynamic parameters, the calculated phase diagram shows a well fit to the reported experimental information. The calculated activity of Bi in liquid and mixing enthalpy of liquid at 863 K are also in fairly good agreement with all the available thermochemical data.
引文
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[3]AYDEMIRU,SNYDERGJ.Themed issue on the chemistry of thermoelectric materials[J].Journal of Materials Chemistry C,2015,3(40):10332-10335.
[4]BEHNIAK.Finding merit in dividing neighbors[J].Science,2016,351(6269):124-124.
[5]POUDELB,HAO Qing,MA Yi,et al.High-thermoelectric performance of nanostructured bismuth antimony telluride bulk alloys[J].Science,2008,320(5876):634-638.
[6]CHEN Tao,GUAI Guanhong,GONG Cheng,et al.Thermoelectric Bi2Te3-improved charge collection for highperformance dyesensitized solar cells[J].Energy&Environmental Science,2012,5(4):6294-6298.
[7]SCHUMACHERC,REINSBERGK G,ROSTEKR,et al.Optimizations of pulsed plated p and n-type Bi2Te3-based ternary compounds by annealing in different ambient atmospheres[J].Advanced Energy Materials,2013,3(1):95-104.
[8]FENG Shienping,CHANG Yahuei,YANG Jian,et al.Reliable contact fabrication on nanostructured Bi2Te3-based thermoelectric materials[J].Physical Chemistry Chemical Physics,2013,15(18):6757-6762.
[9]ABRIKOSOVNK H,BANKINAV F.The phase diagram for the system Te-Bi[J].Journal of Inorganic Chemistry,1958,3(1):659-667.
[10]HANSENM,ANDERKOK,SALZBERGH W.Constitution of Binary Alloys[M].Second ed.New York:Mc Graw-Hill Book Comp,1958:105,260.
[11]GLATZA C.An evaluation of the bismuth-tellurium phase system[J].Journal of the Electrochemical Society,1965,112(12):1204-1207.
[12]CUCKA P,BARRETT C S.The Crystal structure of Bi and of solid solutions of Pb,Sn,Sb and Te in Bi[J].Acta Crystallographica,1962,15(9):865-872.
[13]IMAMOVR M,SEMILETOV S A.Crystal structure of the phases in the systems Bi-Se,Bi-Te and Sb-Te[J].Soviet Physics Crystallography,1971,15(5):845-850.
[14]SHIMAZAKIH,OZAWAT C.Tsumoite,Bi Te,a new mineral from the Tsumo mine,Japan[J].American Mineralogist,1978,63(11):1162-1165.
[15]FEUTELAISY,LEGENDREB.A study of the phases in the bismuth-tellurium system[J].Materials Research Bulletin,1993,28(6):591-596.
[16]GLAZOVV M,YATMANOVY V,IVANOVAA B.Structural features of alloys of the Bi-Te system,produced by ultrafast quenching of the liquid state[J].Inorganic Materials,1986,22:4.
[17]GLAZOVV M,PAVLOVAL M,YATMANOVY V.A thermodynamic assessment and experimental verification of the possibility of diffusionless crystallisation of alloys in the Bi-Te system[J].Russian Journal of Physical Chemistry,1984,58(2):176-180.
[18]OKAMOTOH,TANNERL E.Bi-Te(Bismuth-Tellurium)[M]//Binary Alloy Phase Diagrams.1990:800.
[19]FEUTELAISY,MORGANTG,LEGENDREB.Liquid state electrochemical study of bismuth-tellurium liquid alloys[J].Journal of the Less Common Metals,1991,169(2):197-207.
[20]MORGANG,FEUTELAISY,LEGENDREB,et al.Thermodynamic behavior of Bi-Te alloys[J].Zeitschriftfür Metallkunde,1990,81(1):44-48.
[21]HOWLETT B W,MISRA S,BEVER M B.Ultrapurification of Semiconductor Materials[M].New York:Mc Millan Comp,1962,199(4899):1126.
[22]SEMENKOVICHSA,MELEKHBT.Thermodynamic Properties of Bi2Te3,Bi2Se3,Sb2Te3,and Sb2Se3[M].Springer US,1972:159-162.
[23]LIU C C,ANGUS J C.Electromotive force investigation of the bismuth-tellurium system[J].Journal of the Electrochemical Society,1969,116(8):1054-1060.
[24]DINSDALE A T.SGTE pure elements database[J].Calphad,1991,15(4):317-425.
[25]KAUFMAN L,TURCHI P E A,HUANG Weiming,et al.Thermodynamics of the Cr-Ta-W system by combining the Ab Initio and CALPHAD methods[J].Calphad,2001,25(3):419-433.
[26]KRESSE G,FURTHMULLER J.Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J].Computational Materials Science,1996,6(1):15-50.
[27]KRESSE G,FURTHMULLER J.Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J].Physical Review B,1996,54(16):11169-11186.