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Holographic alloy positioning design system and holographic network phase diagrams of au-cu system

Transactions of Nonferrous Metals Society of China 2015年第3期25卷 885-906页

作者：谢佑卿刘心笔李小波彭红建聂耀庄中南大学材料科学与工程学院长沙410083 中南大学粉末冶金研究院长沙410083 中南大学粉末冶金国家重点实验室长沙410083 湘潭大学材料科学与工程学院湘潭411105 中南大学化学化工学院长沙410083 中南大学物理与电子学院长沙410083

Taking au?cu system as an example, three discoveries and two methods were presented. First, a new way for boosting sustainable progress of systematic metal materials science (SMMS) and alloy gene engineering (AGE) is to establish holographic alloy positioning design (HAPD) system, of which the base consists of measurement and calculation center, SMMS center, AGE center, HAPD information center and HAPD cybernation center; Second, the resonance activating-sychro alternating mechanism of atom movement may be divided into the located and oriented diffuse modes; Third, the equilibrium and subequilibrium holographic network phase diagrams are blueprints and operable platform for researchers to discover, design, manufacture and deploy advanced alloys, which are obtained respectively by the equilibrium lever numerical method and cross point numerical method of isothermal Gibbs energy curves. As clicking each network point, the holographic information of three structure levels for the designed alloy may be readily obtained: the phase constitution and fraction, phase arranging structure and properties of organization; the composition, alloy gene arranging structure and properties of each phase and the electronic structures and properties of alloy genes. It will create a new era for network designing advanced alloys.

关键词： au-cu system holographic alloy positioning design system equilibrium and subequilibrium holographic network phase diagrams systematic metal materials science network designing advanced alloys

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Characteristic atom arranging crystallogphy of alloy phases for au-cu system

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Science China(Technological Sciences) 2011年第6期54卷 1560-1567页

作者： XIE YouQing1,2,3,LIU XinBi1,2,3,PENG HongJian4,NIE YaoZhuang5,LI XiaoBo6 & LI YanFen1,2,3 1 School of Materials Science and Engineering,Central South University,Changsha 410083,China 2 Powder Metallurgy Research Institute,Central South University,Changsha 410083 China 3 State Key Laboratory of Powder Metallurgy,Central South University,Changsha 410083,China 4 School of Chemistry and Chemical Engineering,Central South University,Changsha 410083,China 5 School of Physical Science and Technique,Central South University,Changsha,410083,China 6 College of Mechanical Engineering,Xiangtan University,Xiangtan 411105,China School of Materials Science and Engineering Central South University Changsha China Powder Metallurgy Research Institute Central South University Changsha China State Key Laboratory of Powder Metallurgy Central South University Changsha China School of Chemistry and Chemical Engineering Central South University Changsha China School of Physical Science and Technique Central South University Changsha China College of Mechanical Engineering Xiangtan University Xiangtan China

In this paper,it is pointed out that the descriptions of alloy phase structures are dependent on structural unit *** the systematic science of alloys(SSA),the alloy phase structures are described by means of the symmetry element sequence combining with characteristic atom *** is named the characteristic atom arranging structure,which can display the characteristic atoms at the lattice sites and the micro-inhomogeneity,besides the *** characteristic atom has its own characters:neighboring configuration,potential energy,volume and electronic *** micro-inhomogeneity of alloy phases can be described by concentrations and short-range ordered parameters of characteristic *** differences between the electronic structures of alloy phases and electronic structures of characteristic atoms in the alloy phases are also discussed.

关键词： systematic science of alloys au-cu system alloy phase structure micro-inhomogeneity

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Characteristic atom occupation patterns of au_3cu,aucu_3,aucuI and aucuII based on experimental data of disordered alloys

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Transactions of Nonferrous Metals Society of China 2011年第5期21卷 1092-1104页

作者：谢佑卿李艳芬刘心笔李晓波彭红建聂耀庄中南大学材料科学与工程学院长沙410083 中南大学粉末冶金研究院长沙410083 中南大学粉末冶金国家重点实验室长沙410083 湘潭大学机械工程学院湘潭411105

The potential energies, volumes and electronic structures of characteristic atoms coordinated by neighboring configurations were obtained from the experimental heats of formation and lattice parameters of disordered au1-xcux alloys. From characteristic atom occupation （CAO） patterns of L12-au3cu, L12-aucu3 and Llo-aucu compounds, their electronic structures, volumetric and energetic properties were calculated. The CAO pattern of Johasson-Linde（J-L） model shows that the transition aucuI→auculI is an exothermic and volume contraction reaction, which is opposite from experimental phenomena. According to CAO pattern of Guymont-Feutelais-Legendre（G-F-L） model, the auculI cell consists of two periodic antidirection （PAD） aucuI regions and two PAD boundary regions. The equations derived from CAO pattern of G-F-L model can be used to calculate energetic properties, volumetric properties and ordering degrees of the PAD aucuI region and PAD boundary region, as well as corresponding average properties of the auculI phase. The results are consistent with experimental phenomena.

关键词： au-cu system intermetallics electronic structure crystalline structure characteristic atom occupation pattern

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