| Potential energies of characteristic atoms on basis of experimental heats of formation of AuCu and AuCu3 compounds （ Ⅰ ） |
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| 引用本文： | 谢佑卿,刘心笔,李晓波,彭红建,聂耀庄.Potential energies of characteristic atoms on basis of experimental heats of formation of AuCu and AuCu3 compounds （ Ⅰ ）[J].中国有色金属学会会刊,2009,19(5):1243-1256. |
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| 作者姓名： | 谢佑卿 刘心笔 李晓波 彭红建 聂耀庄 |
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| 摘 要： |
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| 关 键 词： | 潜在能量 原子特性 化合物 生成热 小实验 有序合金 基础 系统科学 |
| 收稿时间： | 30 March 2009 |
Potential energies of characteristic atoms on basis of experimental heats of formation of AuCu and AuCu3 compounds (I) |
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| You-qing XIE, Xin-bi LIU, Xiao-bo LI, Hong-jian PENG,Yao-zhuang NIE,.Potential energies of characteristic atoms on basis of experimental heats of formation of AuCu and AuCu3 compounds (I)[J].Transactions of Nonferrous Metals Society of China,2009,19(5):1243-1256. |
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| Authors: | You-qing XIE Xin-bi LIU Xiao-bo LI Hong-jian PENG Yao-zhuang NIE |
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| Affiliation: | aSchool of Materials Science and Engineering, Central South University, Changsha 410083, China;bPowder Metallurgy Research Institute, Central South University, Changsha 410083, China;cState Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China;dCollege of Mechanical Engineering, Xiangtan University, Xiangtan 411105, China |
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| Abstract: | The systematic science of alloys(SSA) is a framework of the total energy and total volume able to be separated. The potential energy sequences of characteristic atoms at the central sites of the basic clusters in the fcc-based lattice Au-Cu system are separated out from smaller experimental heats of formation of L10-AuCu and L12-AuCu3 compounds only, by nine potential energy E-functions and through the use of structural unit inversion method. From these potential energy sequences, the potential energies and heats of formation of the disordered Au1−xCux alloys at 0 K are calculated. The potential energies, heats of formation and Tc-temperatures of order-disorder transitions of the L10-AuCu, L12-Au3Cu and L12-AuCu3 compounds, as well as the Au3Cu-, AuCu-and AuCu3- type ordered alloys with maximal ordering degrees are calculated too. The results show that the 5th E-function may be chosen for developing it into the free energy-, enthalpy-, vibrational energy- and vibrational entropy-functions for describing thermodynamic properties of the compounds, ordered and disordered phases and for establishing the phase diagram of the Au-Cu system in the future. |
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| Keywords: | systematic science of alloys Au-Cu system potential energy heat of formation order-disorder transition temperature |
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