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atomic volumes and volume functions for Ag-Cu alloys

Science China(Technological Sciences) 1998年第2期41卷 157-168页

作者：谢佑卿张晓东 Department of Materials Science and Engineering Central South University of TechnologyChangsha 410083China

Nine functions of atomic volume interaction have been established. The values of average atomic volumes and lattice constants of Ag-Cu alloys obtained from each V-function are, respectively, equal to each other and in good agreement with experimental values. But the average atomic volumes of components and the volumes of characteristic atoms obtained from each V-function are different from each other. Only after the correlative study of energy, volume and electronic structure is carried out, can the V-function be correctly chosen, can a knowledge system about the alloys be established, thus providing the base for scientific design of new alloys. The relationships between lattice parameters of metastable phases of Ag-Cu alloys and composition and between average properties and partial molar properties of components are discussed.

关键词： Ag-Cu alloys atomic volume lattice constant partial molar property

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Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation

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Transactions of Nonferrous Metals Society of China 2013年第12期23卷 3704-3713页

作者：白雪李家好戴叶柳百新清华大学材料学院先进材料实验室北京100084 中国科学院上海应用物理研究所上海200240

118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt-Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt-Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes.

关键词： Pt-Zr system thermal properties elastic property ab initio calculations formation enthalpy bulk module atomic volume

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Relationship among intrinsic magnetic parameters and structure and crucial effect of metastable Fe3B phase in Fe-metalloid amorphous alloys

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Journal of Materials Science & Technology 2024年第13期180卷 141-149页

作者： Yuanfei Cai Bo Lin Yaocen Wang Rie Umetsu Dandan Liang Shoujiang Qu Yan Zhang Junqiang Wang Jun Shen School of Materials Science and Engineering Tongji UniversityShanghai 201804China CAS Key Laboratory of Magnetic Materials and Devices and Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Ningbo Institute of Materials Technology and EngineeringChinese Academy of SciencesNingbo 315201China Shanghai Key Lab.of D&A for Metal-Functional Materials School of Materials Science&EngineeringTongji UniversityShanghai 201804China School of Physical Science and Technology Northwestern Polytechnical UniversityXi'an 710072China Institute for Material Research Tohoku UniversitySendai 980-8577Japan Shanghai Engineering Research Center of Physical Vapor Deposition(PVD)Superhard Coating and Equipment Shanghai Institute of TechnologyShanghai 201418China School of Materials Science and Engineering Fujian University of TechnologyFuzhou 350118China

The intrinsic heterogeneity of an amorphous structure originates from composition,and the structure de-termines the magnetic properties and crystallization models of amorphous *** on classical Fe-B binary magnetic amorphous alloys,the relationship between the structure and magnetic properties was extensively *** stacking structure of Fe-B binary amorphous alloys exhibit discontinuous changes within the range of 74-87 at.%*** structural feature can be expressed as ***_(3)B ma-trix+Fe atoms are transforming into *** matrix+B atoms with the increase of Fe *** so-lute atoms are uniformly distributed in the amorphous matrix holes,similar to a single-phase solid solu-tion *** transition point corresponds to the eutectic crystallization model composition(Fe_(82)B_(18) to Fe_(83)B_(17)).A high Fe content will amplify magnetic moment sensitivity to *** a given service temperature,the disturbance effect of magnetic moment self-spinning will offset the beneficial effect of increasing Fe content and induce the saturation magnetization(Ms)value to *** amorphous Fe-B alloys obtain the maximum Curie temperature near 75 at.%Fe,which is slightly smaller than that of the corresponding metastable Fe_(3)B phase,i.e.,the amorphous short-range order structure maintains the highest similarity to the Fe_(3)B *** chemical short-range ordering(SRO)structure of amorphous alloys exhibits heredity to corresponding(meta)stable crystal *** unique spatial orientation structure of the metastable Fe_(3)B phase is the structural origin of the amorphous *** study can guide the composition design of Fe-metalloid magnetic amorphous *** design of ma-terials with excellent magnetic properties originates from a deep understanding of precise composition control and temperature disturbance mechanism.

关键词： Fe-metalloid amorphous alloys Magnetization-temperature curve atomic volume Bloch’s law Crystallization model

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Electronic structure of Ag-Cu alloys

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Science China(Technological Sciences) 1998年第3期41卷 225-236页

作者：谢佑卿张晓东 Department of Materials Science and Engineering Central South University of TechnologyChangsha 410083China

According to the correlativity between energy, volume and electronic structure of characteristic crystals and bound conditions of OA theory, the Gibbs energy function, atomic volume function and electronic structure of Ag Cu alloys have been determined. Then the electronic structure and properties of disordered alloys with any composition and ordered alloys with any ordering degree can be calculated. The number of d c covalent electrons in the states of Ag characteristic atoms decreases with the increase of Cu atoms in the nearest neighbouring shell. The number of d c covalent electrons in the states of Cu characteristic atoms decreases with the increase of Ag atoms in the nearest neighbouring shell. Such changes lead to the tendencies of atomic segregation and partition into two phases in the Ag Cu system.

关键词： Ag-Cu alloys electronic structure atomic volume lattice constant cohesive energy

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