Structural, anisotropic elastic and electronic properties of Sr–Zn binary system intermetallic compounds: A first-principles study

Hu, Wen‐Cheng; Liu, Yong; Li, Dejiang; Jin, Hualan; Xu, Yingxuan; Xu, Cheng; Zeng, Xiaoqin

doi:10.1016/j.commatsci.2014.12.034

Cited by 29 publications

(2 citation statements)

References 43 publications

(48 reference statements)

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“…As one of index relate to solid solution strengthening, Vickers hardness Hv relates to elastic modulus of material. We evaluate Vickers hardness of Ag 107 X alloys with semi-empirical equation as follow [20]: 6(a), which is contributed by Ag-4d, 5s and 5p orbitals. As the addition of X, the valence band of Ag 107 X alloys also is distributed in the -8-0eV region and mainly contributed by Ag-4d, 5s and 5p orbitals, except Ag 107 Ca and Ag 107 In, seeing Fig.…”

Section: Key Engineering Materials Vol 775mentioning

confidence: 99%

Effects of Elements on Mechanical and Electronic Properties of Ag from First-Principles Calculations

Ruan

Huang

Zhong

et al. 2018

KEM

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The first-principles calculations were performed to research effects of elements X (Au, Be, Pd, Y, Ca, Cu, In and Zn) on mechanical and electronic properties of Ag with the density function theory (DFT). A supercell consisting of 107 atoms of Ag and one solute atom X was used. It was found that the bulk modulus of Ag dilute solutions were affected by the bulk modulus of pure alloying elements as well as their volume. The shear modulus G trend to decrease with increase of volume of Ag caused by alloying addition, but Ag-X covalent bond had positive correlation with shear modulus G. All of Ag107X alloys were ductility since theirs B/G ratio, Poisson's ratios ν were larger than 1.75 and 0.33, respectively. Comparing to other calculated Ag107X alloys, Ag107Be and Ag107Cu had the larger Vickers hardness, the value of which were 3.96GPa, 3.86GPa, respectively. There were not only metallic bonds (Ag-Ag) but also covalent bonds (Ag-X) in Ag107X alloys. The strong covalent bonds between Y, Zn, Ca and Ag were mainly caused by orbital hybridization between Y-5p orbital, Zn-3d orbital, Ca-3d orbitals and Ag-4d, 5s and 5p orbitals.

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Section: Key Engineering Materials Vol 775mentioning

confidence: 99%

Effects of Elements on Mechanical and Electronic Properties of Ag from First-Principles Calculations

Ruan

Huang

Zhong

et al. 2018

KEM

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“…They found that PbSe2 displays a CuCl2-type unit with the space group I4/mcm and determined its lattice constants. Furthermore, the first-principles method using density functional theory (DFT) is used to investigate the properties of intermetallic compounds in recent decades [8][9][10][11][12] , and it is demonstrated that the first-principles method is reliable and of high efficiency. However, no systematic researches have been performed to clarify the stability and elastic properties of PbSe2 compound in theoretical methods.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of Thermoelectric PbSe<sub>2</sub> Compound to Predict its Elastic Properties

Tian

Chen

2019

MSF

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The influencing effect of pressure on structural stability and elastic properties of PbSe2 compound is mainly investigated by first-principles method and homogenization method of the Y parameter. The optimized structural parameters at zero pressure are a=b=6.446Å, c=7.887Å (GGA method) and a=b=6.316Å, c=7.651Å (LDA method), which has good agreement with the experimental and theoretical values. Our calculated lattice parameters and Se-Se bond length are in excellent agreement with experimental data. PbSe2 compound is energetically stable with a good alloying ability. The elastic constants are calculated, and then the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and anisotropy factor are determined. Besides, Y parameter method is used to investigate changes of the Poisson ratio, Young’s and shear moduli of PbSe2 within different normal orientation crystal planes. Results show that: 1) Young’s modulus is about 48.37 GPa from GGA and 58.87 GPa from LDA by Reuss-Voigt-Hill estimation, which is averaged about 53.62 GPa; 2) The PbSe2 compound is ductile according to B/G ratio. The universal anisotropic index AU shows that PbSe2 exhibits a fairly high elastic anisotropy.

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Effect of Different Concentrations of Co Doping on the Properties of η′‐Cu₆Sn₅ and Ni₃Sn₄: First‐Principles Study

Wang,

Huang,

Guo

et al. 2024

Physica Status Solidi (b)

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In the field of electronic packaging, Ni3Sn4‐based and η′‐Cu6Sn5‐based compounds are common Sn‐based intermetallic compounds into which doping of other appropriate elements has been widely studied. Herein, the structural stability, mechanical properties, and electronic structures of (Ni,Co)3Sn4 and η′‐(Cu,Co)6Sn5 are systematically investigated using first‐principles calculations. By comparing the heat of formation of the doped and undoped intermetallic compounds, it is found that the doped Ni3Sn4 structure has a higher heat of formation and a less stable structure, while the doped η′‐Cu6Sn5 structure has a lower heat of formation and a more stable structure. The doped Ni3Sn4 exhibits an increasing bulk modulus (B) and Young's modulus (E), and the doped η′‐Cu6Sn5 exhibits a gradually increasing bulk modulus (B). These findings suggest that doping improves the rigidity and elastic deformation properties of the two intermetallic compounds. And yet the anisotropy of both intermetallic compounds is decreasing as doping concentration increases. According to the calculations of the electronic structures, the doped (Ni,Co)3Sn4 structure and the doped η′‐(Cu,Co)6Sn5 structure exhibit stronger metallicity. In addition, stronger Co–Sn ionic bonds are formed in the doped Ni3Sn4 and η′‐Cu6Sn5 structures. This suggests that the doped Ni3Sn4 and η′‐Cu6Sn5 structures are harder.

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Structural, anisotropic elastic and electronic properties of Sr–Zn binary system intermetallic compounds: A first-principles study

Cited by 29 publications

References 43 publications

Effects of Elements on Mechanical and Electronic Properties of Ag from First-Principles Calculations

Effects of Elements on Mechanical and Electronic Properties of Ag from First-Principles Calculations

First-Principles Calculations of Thermoelectric PbSe<sub>2</sub> Compound to Predict its Elastic Properties

Effect of Different Concentrations of Co Doping on the Properties of η′‐Cu₆Sn₅ and Ni₃Sn₄: First‐Principles Study

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Structural, anisotropic elastic and electronic properties of Sr–Zn binary system intermetallic compounds: A first-principles study

Cited by 29 publications

References 43 publications

Effects of Elements on Mechanical and Electronic Properties of Ag from First-Principles Calculations

Effects of Elements on Mechanical and Electronic Properties of Ag from First-Principles Calculations

First-Principles Calculations of Thermoelectric PbSe<sub>2</sub> Compound to Predict its Elastic Properties

Effect of Different Concentrations of Co Doping on the Properties of η′‐Cu6Sn5 and Ni3Sn4: First‐Principles Study

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Effect of Different Concentrations of Co Doping on the Properties of η′‐Cu₆Sn₅ and Ni₃Sn₄: First‐Principles Study