在材料設(shè)計(jì)中的應(yīng)用
(1. 廈門大學(xué) 材料學(xué)院，廈門 361005；2. 廈門大學(xué) 圣諾有色金屬研究院，廈門 361005；
3. 日本東北大學(xué) 工學(xué)部 材料科學(xué)系，仙臺(tái) 980−8579)
摘 要: 利用相圖計(jì)算(CALPHAD)方法，采用亞規(guī)則溶體模型描述溶體相的吉布斯自由能，采用亞點(diǎn)陣模型描述金屬間化合物和有序相的吉布斯自由能，并結(jié)合相平衡和熱力學(xué)性質(zhì)的實(shí)驗(yàn)數(shù)據(jù)，優(yōu)化與計(jì)算Cu-X二元系以及Cu-Fe、Cu-Ni、Cu-Cr、Cu-Co、Cu-Mo和Cu-W基各三元系的相圖，獲得自洽性良好的熱力學(xué)參數(shù)，并建立銅合金熱力學(xué)數(shù)據(jù)庫。該數(shù)據(jù)庫可以提供穩(wěn)定和亞穩(wěn)的相圖計(jì)算、相分?jǐn)?shù)計(jì)算、液相面計(jì)算、熱力學(xué)性質(zhì)的計(jì)算等多種信息，為外推計(jì)算銅基多元合金系的相平衡提供理論基礎(chǔ)，并為高性能銅合金材料的設(shè)計(jì)及制備提供重要的理論指導(dǎo)。
關(guān)鍵字: 銅合金；相圖；熱力學(xué)計(jì)算；材料設(shè)計(jì)
（1. College of Materials, Xiamen University, Xiamen 361005, China;
2. Institute of Advanced Nonferrous Metal Research, Xiamen University, Xiamen 361005, China;
2. Department of Materials Science, Graduate School of Engineering, Tohoku University,
Aoba-yama 6-6-02, Sendai 980−8579, Japan）
Abstract:A thermodynamic database on the phase equilibria of the copper base alloys, including Cu-X binary system and Cu-Fe, Cu-Ni, Cu-Cr, Cu-Co, Cu-Mo and Cu-W base ternary systems were developed by the calculation of phase diagrams (CALPHAD) method. The Gibbs free energies of the solution phases were described by subregular solution model with the Redlich-Kister equation, and the Gibbs free energies of the intermetallic compounds were described by sublattice model. The thermodynamic parameters describing the Gibbs energies of different phases were evaluated by optimizing the experimental data of phase equilibria and thermodynamic properties. The present thermodynamic database can provide much information, such as stable and metastable phase equilibria, phase fraction, liquidus projection and various thermodynamic quantities, which is expected to play an important role in the design of copper base alloys.
Key words: Cu alloys; phase diagram; thermodynamic calculation; materials design
