Chemical Units in Solid Solutions andAlloy Composition Design

doi:10.11900/0412.1961.2017.00462

Acta Metall Sin

2018, Vol. 54

Issue (2): 293-300 DOI: 10.11900/0412.1961.2017.00462

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Chemical Units in Solid Solutions andAlloy Composition Design

Chuang DONG¹(

), Dandan DONG², Qing WANG¹

1 Key Laboratory for Materials Modification by Laser, Ion and Electron Beam, Ministry of Education,Dalian University of Technology, Dalian 116024, China
2 College of Physical Science and Technology, Dalian University, Dalian 116622, China

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Chuang DONG, Dandan DONG, Qing WANG. Chemical Units in Solid Solutions andAlloy Composition Design. Acta Metall Sin, 2018, 54(2): 293-300.

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Abstract

Industrial alloys all have specific chemical compositions as standardized in specifications. Understanding the structural origin of special compositions for these solid-solution alloys is significant to shortening the development of new industrial alloys. It is well accepted that all alloys are based on solid solutions characterized by chemical short-range ordering. Previously it was only possible to describe the deviation of solute distribution from average mode in a statistical manner. The lack of an accurate structural tool to address the characteristic short-range-order structures constitutes the major obstacle in establishing an effective structural model that allows precise composition design for alloys. Since alloys with good comprehensive performance do have specific chemical compositions, their compositions should correspond to molecule-like specific structural units. After a long effort of more than a decade, we have developed a new structural tool, so-called the cluster-plus-glue-atom model, to address any short-range-ordered structures. In particular, solid solutions can be understood as being constructed from the packing of special chemical units covering only the nearest-neighbor cluster and a few glue atoms located at the next outer shell, expressed in molecule-like cluster formula [cluster] (glue atoms). Such units represent the smallest particles that are representative of the whole structures, just like molecules do for chemical substances. After introducing Friedel oscillation, the cluster-plus-glue-atom model is turned into the cluster-resonance model that provides also the inter-cluster packing modes. Ideal atomic density is hence obtained which is only proportional to the number of atoms in the unit and the cube of the cluster radius. The calculation of chemical unit is then possible and is conducted in typical binary Cu-based industrial alloys. The calculated formulas give chemical composition that highly agree with the most popular alloy specifications. The work demonstrates its high potential for developing chemically complex alloys.

Key words: chemical unit cluster-plus-glue-atom model solid solution short-range order Cu-based industrial alloy

Received: 02 November 2017

Fund: Supported by National Natural Science Foundation of China (No.11674045)

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https://www.ams.org.cn/EN/10.11900/0412.1961.2017.00462 OR https://www.ams.org.cn/EN/Y2018/V54/I2/293

Fig.1 Pair distribution function g(r), with the location zones of the nearest-neighbor and glue atoms being labeled (a), and the corresponding effective electronic potential Φ(r)∝-sin(2k_Fr)/r³ arising from Friedel oscillation (b) (r_n and r_n_+0.5 mark respectively the central positions of the negative and positive potential zones; the radial distance r is scaled with Friedel wavelength λ_Fr)

Fig.2 Ideal spherical-periodicity packing of clusters in fcc structure, where neighboring cuboctahedral clusters are located at <3/2, 1, 1/2>a position with the distance of r₃=2.6r₁, a being the lattice constant of the base fcc lattice

Table 1 Optimum chemical units of Cu-based commercial alloys

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