特征原子勢(shì)能配分函數(shù)
(1. 中南大學(xué) 材料科學(xué)與研究工程學(xué)院，長(zhǎng)沙 410083；
2. 中南大學(xué) 粉末冶金國(guó)家重點(diǎn)實(shí)驗(yàn)室，長(zhǎng)沙 410083；
3. 中南大學(xué) 物理科學(xué)與技術(shù)學(xué)院，長(zhǎng)沙 410083；
4. 湘潭大學(xué) 機(jī)械工程學(xué)院，湘潭 411105；
5. 中南大學(xué) 化學(xué)化工學(xué)院，長(zhǎng)沙 410083)
摘 要: 介紹以第一原理合金電子理論為基礎(chǔ)的系統(tǒng)合金科學(xué)(FP-SSA)框架中Au3Cu型有序合金的特征原子勢(shì)能(CAPE)配分函數(shù)。主要?jiǎng)?chuàng)新內(nèi)容如下：以基本原子團(tuán) 和 序列的中心特征原子 和 為結(jié)構(gòu)單元序列，替代原子對(duì)和原子團(tuán)，建立了合金相的特征原子排列模型；以配位原子團(tuán) 對(duì)作用于特征原子勢(shì)場(chǎng)影響的方式替代原子對(duì)能量相互作用和原子團(tuán)能量相互作用方式，以特征原子勢(shì)能能級(jí)代替原子對(duì)能級(jí)和原子團(tuán)能級(jí)，建立了合金相的“特征原子勢(shì)能相加定律”，計(jì)算合金相及其組元的平均勢(shì)能；在特征原子排列的簡(jiǎn)并因數(shù)與特征原子勢(shì)能能級(jí)一致的條件下建立CAPE配分函數(shù)和計(jì)算組態(tài)熵。此函數(shù)揭示了當(dāng)今流行的固溶體理論的不足之處，為建立特征Gibbs能配分函數(shù)奠定了基礎(chǔ)。
關(guān)鍵字: Au3Cu型有序合金；第一原理；系統(tǒng)合金科學(xué)；特征原子；勢(shì)能；配分函數(shù)
Au3Cu type ordered alloys in FP-SSA framework
（1. School of Materials Science and Engineering, Central South University, Changsha 410083, China;
2. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China;
3. School of Physical Science and Technique, Central South University, Changsha 410083, China;
4. College of Mechanical Engineering, Xiangtan University, Xiangtan 411105, China;
5. School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China）
Abstract:The innovations of the characteristic atom potential energy (CAPE) partition function of Au3Cu type ordered alloys in the systematic science of alloys (SSA) based on first principle (FP)-electronic theory of alloys are concluded in the three aspects: the characteristic atoms and at centers of the basic clusters and are taken as structural unit sequences, which are used to replace the atomic pairs and atomic clusters; the potential energy levels and result from the influence of coordinative cluster on the characteristic atoms, which are used to replace pairwise interaction energies and cluster interaction energies; the additive law of potential energies of characteristic atoms is established; the average potential energies of alloy phases and their components are calculated; the unity between the degeneracy factors of arrangements and the potential energy levels of characteristic atoms is taken into account for establishing CAPE-partition function and calculating configurational entropy. It reveals some shortcomings of the currently used solution theories and can lay the foundation for establishing Gibbs energy partition function.
Key words: Au3Cu-type ordered alloys; the first principle; systematic science of alloys; characteristic atom; potential energy; partition function
