(中南大學(xué) 材料科學(xué)與工程學(xué)院， 長沙 410083)
摘 要: 采用SGTE純單質(zhì)數(shù)據(jù)庫中Gibbs能的表達(dá)式， 結(jié)合JANAF熱力學(xué)實(shí)驗(yàn)數(shù)據(jù)， 用最小二乘法對金屬元素Cu的Gibbs能表達(dá)式進(jìn)行重新評估。 重新評估后的轉(zhuǎn)變熱容、 轉(zhuǎn)變焓和轉(zhuǎn)變熵分別為-0.187 J/(mol·K)、 13.138 kJ/mol和9.675 J/(mol·K)， 與實(shí)驗(yàn)數(shù)據(jù)符合很好。 運(yùn)用Debye-Grüneisen模型研究Cu從 0 K到熔點(diǎn)的熱力學(xué)性質(zhì)， 結(jié)果發(fā)現(xiàn)模型計(jì)算的低溫?zé)崛葜灯停?從而導(dǎo)致模型計(jì)算的轉(zhuǎn)變熵和Gibbs能偏大。 運(yùn)用Debye-Grüneisen模型研究過冷液體的熱力學(xué)性質(zhì)， 并通過保持熔點(diǎn)熱容、 焓和熵值的連續(xù)性， 得到液相Cu的熱容和Gibbs能等熱力學(xué)性質(zhì)， 結(jié)果與實(shí)驗(yàn)值數(shù)據(jù)符合較好。
關(guān)鍵字: Cu； Gibbs能； 評估； 熱力學(xué)性質(zhì)； Debye-Grüneisen模型； 過冷液體
pure elemental Cu
LIU Rui-feng, LI Xiao-bo, NIE Yao-zhuang
（School of Materials Science and Engineering, Central South University,
Changsha 410083, China）
Abstract: The transition data and Gibbs energy functions of pure elemental Cu in SGTE database were reassessed using the least-square method and adopting the newly available thermochemical reference JANAF data in the fourth edition. The results of transitional heat capacity, enthalpy and entropy are -0.187 J/(mol·K), 13.138 kJ/mol and 9.675 J/(mol·K), respectively, and these data agree well with JANAF data. Debye-Grüneisen model was applied to study the thermodynamic properties of fcc and supercooled liquid phase from 0 K to 1 357.77 K. It is found that the heat capacity of Debye-Grüneisen model at low temperature is lower than experimental data and leads to the higher transitional entropy and Gibbs energy. Keeping the continuum of cp, H and S between the supercooled and real liquid phase of Cu at melting point, the thermodynamic properties of liquid Cu can be obtained and they agree well with JANAF data as well.
Key words: Cu; Gibbs energy; assessment; thermodynamic properties; Debye-Grüneisen model; supercooled liquid
