采用SGTE纯单质数据库中Gibbs能的表达式,结合JANAF热力学实验数据,用最小二乘法对金属元素Cu的Gibbs能表达式进行重新评估.重新评估后的转变热容、转变焓和转变熵分别为-0.187 J/(mol·K)、13.138 kJ/mol和9.675 J/(mol·K),与实验数据符合很好.运用Debye-Grüneisen模型研究Cu从0 K到熔点的热力学性质,结果发现模型计算的低温热容值偏低,从而导致模型计算的转变熵和Gibbs能偏大.运用Debye-Grüneisen模型研究过冷液体的热力学性质,并通过保持熔点热容、焓和熵值的连续性,得到液相Cu的热容和Gibbs能等热力学性质,结果与实验值数据符合较好.
参考文献
[1] | Bo S;Fritz A .The Ringberg workshop 1995 on unary data for elements and other end-members of solutions[J].Reassessmentphad,1995,19(04):433-436. |
[2] | Saunders N;Miodowik A P;Dinsdale A T.Metastable lattice stabilities for the elements[J].Calphad-computer coupling of phase diagrams and thermochemistry,1988(12):351-374. |
[3] | Wang Y;Curtarolo S;Jiang C;Arroyave R;Wang T;Ceder G;Chen LQ;Liu ZK .Ab initio lattice stability in comparison with CALPHAD lattice stability[J].Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,2004(1):79-90. |
[4] | Zhang Z J.Reassessmentculation of the properties of some metals and alloys[J].Journal of Physics:Condensed Matter,1998(10):495-499. |
[5] | Dinsdale A T .SGTE data for pure elements[J].CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry,1991,15(04):317-425. |
[6] | Chase M W.NIST-JANAF Thermochemical Tables (Fourth Edition Part Ⅰ)[M].Gaithersburg:National Institute of Standards and Technology,1998:1005-1009. |
[7] | Cagin T.;Uludogan M.;Tomak M.;Dereli G. .Thermal and mechanical properties of some fcc transition metals[J].Physical Review.B.Condensed Matter,1999(5):3468-3473. |
[8] | LU Xiao-gang .Theoretical Modeling of Molar Volume and Thermal Expansion[D].Stockholm,Sweden:Royal Institute of Technology,2005. |
[9] | Chase M W;Ibrahim A;Alan D et al.Heat capacity models for crystalline phases from 0 K to 6 000 K[J].Calphad-computer coupling of phase diagrams and thermochemistry,1995,19(04):437-447. |
[10] | American Institute of Physics.American Institute of Physics Handbook[M].New York:McGraw-Hill Book Company,1972:4-106,4-119,4-138. |
[11] | McBride B J;Zehe M J;Sanford G .NASA Glenn Coefficients for Reassessmentculating Thermodynamic Properties of Individual Species[OL].http://gltrs.grc.nasa.gov/reports/2002/Tp-2002-211556.pdf,2002. |
[12] | Kittel C.Introduction to Solid State Physics[M].New York:John Wiley and Sons,1986:55,57,144,110. |
[13] | Moruzzi V L;Janak J F .Reassessment and calculated thermal properties of metals[J].Physical Review B,1988,37(02):790-799. |
[14] | Garbulsky GD.;Ceder G. .CONTRIBUTION OF THE VIBRATIONAL FREE ENERGY TO PHASE STABILITY IN SUBSTITUTIONAL ALLOYS - METHODS AND TRENDS[J].Physical Review.B.Condensed Matter,1996(14):8993-9001. |
[15] | IIDA T;GUTHRIE R I L.The Physical Properties of Liquid Metals[M].Oxford:Clarendon Press,1988:18-32. |
[16] | Shri S.Liquid Crystals:Fundamentals[M].Singapore:World Scientific Publishing Co,2002:1-23. |
[17] | XIE You-qing;MA Liu-ying;ZHANG Xiao-dong et al.Microstructure and properties of Cu-Ni alloys[J].Science in China Ser A,1993,36(05):612-623. |
[18] | Weast R C;Astle M J.CRC Handbook of Chemistry and Physics[M].Florida:CRC Press Inc,1990:B-216. |
[19] | Ostanin S.;Salamatov E. .Effect of point defects on heat capacity of yttria-stabilized zirconia - art. no. 172106[J].Physical review, B. Condensed matter and materials physics,2003(17):2106-0. |
[20] | Wolverton C;Ozolins V;Asta M .Hydrogen in aluminum:first-principles calculations of structure and thermodynamics[J].Physical Review B,2004,69(14):4109-4124. |
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