Cluster characteristics and physical properties of binary Al–Zr intermetallic compounds from first principles studies

Du, Jinglian; Wen, Bin; Melnik, Roderick; Kawazoe, Yoshiyuki

doi:10.1016/j.commatsci.2015.03.039

Cited by 34 publications

(11 citation statements)

References 52 publications

(81 reference statements)

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“…While the key point is determination of the principal cluster entering into the cluster formula: [cluster](glue atoms) x . To resolve this problem, an effective method of central force field model 29 60 has been developed by combining interatomic force constants ( IFCs ) 61 62 and atomic close packing principle 14 22 , while its general utility has been validated by different CMAs in numerous alloy systems 27 28 29 . For a given alloy phase, the central force field model shows that those atoms with the largest IFCs act as the central atom of the cluster, those atoms with the smallest IFCs act as the glue atoms of the model, while those atoms with the IFCs locating between the max.…”

Section: Proposal Of the Cluster-plus-glue-atom Model Electron Countimentioning

confidence: 99%

“…The Zr-Cu/Al ICs and Ti-Al/Cu ICs with apparent cluster features have been studied first 27 29 53 , and their crystallographic information are listed in Supplementary Table SII . Based on the central force field model 29 63 64 65 66 , the cluster structure information of these Zr-Cu/Al and Ti-Al/Cu ICs are obtained.…”

Section: Confirmation Of the Cpgamec Rulementioning

confidence: 99%

“…Among these cluster-based models, Dong’s “cluster-plus-glue-atom” model 15 can be used to describe the atomic structure of nearly all materials. Denoted by a uniform cluster formula of [cluster](glue atoms) x 18 19 20 21 , this cluster-plus-glue-atom model regards the atomic structure of any materials, no matter whether crystalline or non-crystalline, to be composed of the clusters part and the glue atoms part 22 23 24 25 26 27 28 . Accordingly, all atoms in a given structure belong to three kinds of the central atoms, the shell atoms and the glue atoms 29 30 , as the red spheres, the blue spheres and the green spheres shown in Supplementary Figure S1 , respectively.…”

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Hidden electronic rule in the “cluster-plus-glue-atom” model

Chen

Melnik

et al. 2016

Sci Rep

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Electrons and their interactions are intrinsic factors to affect the structure and properties of materials. Based on the “cluster-cluster-plus-glue-atom” model, an electron counting rule for complex metallic alloys (CMAs) has been revealed in this work (i. e. the CPGAMEC rule). Our results on the cluster structure and electron concentration of CMAs with apparent cluster features, indicate that the valence electrons’ number per unit cluster formula for these CMAs are specific constants of eight-multiples and twelve-multiples. It is thus termed as specific electrons cluster formula. This CPGAMEC rule has been demonstrated as a useful guidance to direct the design of CMAs with desired properties, while its practical applications and underlying mechanism have been illustrated on the basis of CMAs’ cluster structural features. Our investigation provides an aggregate picture with intriguing electronic rule and atomic structural features of CMAs.

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Section: Proposal Of the Cluster-plus-glue-atom Model Electron Countimentioning

confidence: 99%

Section: Confirmation Of the Cpgamec Rulementioning

confidence: 99%

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Hidden electronic rule in the “cluster-plus-glue-atom” model

Chen

Melnik

et al. 2016

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“…In addition, Al as a lightweight element, comprehensively optimizes the strength and lightweight properties of the Zr-Al alloy, and the content of Al in the alloy ranges from 1.24 to 2.78 (at.%), Zr-Al alloy can form short-range ordered structure, improve the strength and hardness, but also maintain the particularly important plasticity. Therefore, Zr-Al alloy provides a new direction for the development of spacecraft structural materials [ 7 , 8 ].…”

Section: Introductionmentioning

confidence: 99%

Microstructure and Thermal Deformation Behavior of Hot-Pressing Sintered Zr-6Al-0.1B Alloy

et al. 2022

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Zr-6Al-0.1B alloy rich in Zr3Al phase is prepared by hot-pressing sintering. The thermal deformation behavior of sintered Zr-6Al-0.1B is analyzed by isothermal compression tests at deformation temperatures of 950, 1050, and 1150 °C with strain rates of 0.01, 0.1, and 1 s−1. The results indicate that at the early stage of thermal deformation, the stress increases rapidly with the increase of strain and then reaches the peak value. Subsequently, the stress decreases with the increase of strain under the softening effect. On the whole, the true stress-strain curve shifts to the high stress area with the increase of strain rate or the decrease of deformation temperature, so the sintered Zr-6Al-0.1B alloy belongs to the temperature and strain rate sensitive material. For the microstructure evolution of sintered Zr-6Al-0.1B during the isothermal compression, the high strain rate can improve the grain refinement. However, because sintered Zr-6Al-0.1B is a low plastic material, too high strain rate will exceed the deformation capacity of the material, resulting in an increase in defects. The increase of deformation temperature also contributes to grain refinement, but when the temperature is too high, due to the decomposition of Zr3Al phase, the deformation coordination of the material decreases, leading to the increase of the probability of the occurrence of defects. This study verified the feasibility of hot-pressing sintering to prepare Zr-6Al-0.1B alloy rich in Zr3Al phase and laid the foundation of “hot-pressing sintering + canning hot-extrusion” process of Zr-6Al-0.1B alloy components.

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“…In this Letter, a method for correlating the ECP with the atomic cluster structures is presented. On the basis of the cluster-plus-glue-atom model, − which has been proven to be an efficient and practical tool for describing the atomic structure of materials by taking the atomic clusters as the basic structural building blocks, , we set the goal of demonstrating that the atomic cluster radius can be viewed as a characteristic parameter to measure the ECP. Under the direction of the free electron approximation model and atomic cluster structures, ,− we present an equation for the ECP directly with respect to the atomic cluster structures of materials.…”

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Electrochemical Potential Derived from Atomic Cluster Structures

Xiao

Wen

et al. 2016

J. Phys. Chem. Lett.

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Based on the atomic cluster structures and free electron approximation model, it is revealed that the electrochemical potential (ECP) for the system of interest is proportional to the reciprocal of atomic cluster radius squared, i.e., φ = k·(1/r(2)). Applied to elemental crystals, the correlation between atomic cluster radii and the ECP that we have predicted agrees well with the previously reported results. In addition, some other physicochemical properties associated with the ECP have also been found relevant to the atomic cluster radii of materials. Thus, the atomic cluster radii can be perceived as an effective characteristic parameter to measure the ECP and related properties of materials. Our results provide a better understanding of ECP directly from the atomic structures perspective.

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Cluster characteristics and physical properties of binary Al–Zr intermetallic compounds from first principles studies

Cited by 34 publications

References 52 publications

Hidden electronic rule in the “cluster-plus-glue-atom” model

Hidden electronic rule in the “cluster-plus-glue-atom” model

Microstructure and Thermal Deformation Behavior of Hot-Pressing Sintered Zr-6Al-0.1B Alloy

Electrochemical Potential Derived from Atomic Cluster Structures

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