Stabilities, electronic and elastic properties of L12-Al3(Sc1-,Zr ) with different Zr content: A first-principles study

Huang, Yuanchun; Guo, Xia; Ma, Yunlong; Shao, Hongbang; Xiao, Zhengbing

doi:10.1016/j.physb.2018.08.019

Cited by 12 publications

(4 citation statements)

References 46 publications

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“…Nevertheless, the charge transferred from (Sc, Zr) to Al was reduced to 0.34, and the charge distribution on the Sc atom remained unchanged. However, the bonding difference between (100) and (110) planes was decreased, which was profitable for the improvement of the ductility of Al 24 Sc 6 Zr 2 [24]. The charge distributions of the Al 3 Sc doped with Ti and Y are shown in Figure 8e–h, accordingly.…”

Section: Resultsmentioning

confidence: 99%

“…Moreover, the effect of transition metals on the structural stability of Al 3 Sc 1-x M x was studied by the special quasi random structures method [23]. In addition, the properties of Al 3 Sc 1− x M x (M=Zr, Ti) with different concentrates, were performed [24,25]. Nevertheless, the influences of the doping elements on the mechanical and electronic properties of the Al-Sc-M system have required further investigations.…”

Section: Introductionmentioning

confidence: 99%

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The Effect of Alloying Elements on the Structural Stability, and Mechanical and Electronic Properties of Al3Sc: A First-Principles Study

et al. 2019

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The first-principles methods, based on the density function theory, are performed to calculate the properties of pure and doped Al3Sc. The structural stability, and mechanical and electronic properties of L12-Al3Sc1−xMx (M = Zr, Ti, Y, and Li) have been investigated. A negative formation enthalpy for L12-Al3Sc1–xMx indicated that all doped structures were stable, and Al24Sc6Zr2 was found to be the most stable. The elastic constants, elastic moduli and Debye temperatures of Al3Sc, with different doping elements and different doping concentrations, were calculated to explore the influences of doping on the mechanical properties and Debye temperatures of Al3Sc. Furthermore, the calculated results suggested that both Al24Sc6Zr2 and Al24Sc6Ti2 could optimize the mechanical properties. Finally, the electronic properties based on the analyses of densities of states and electron density distributions, have been performed, to explain the underlying mechanisms for the structural and mechanical properties of the L12-Al3Sc1–xMx structures.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The Effect of Alloying Elements on the Structural Stability, and Mechanical and Electronic Properties of Al3Sc: A First-Principles Study

et al. 2019

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“…At 0 GPa, the elastic constants C 11 , C 12 , and C 44 of GaFe(CN) 6 are 206.7, 53.2, and 54.6 GPa, respectively. The mechanical stability Born-Huang criteria of cubic crystal are expressed as [46,47]:…”

Section: Resultsmentioning

confidence: 99%

“…The Poisson's ratio of GaFe(CN) 6 is 0.25, which is just in the range of values, meaning that the inter-atomic forces are central for the compounds. The Debye temperature of the GaFe(CN) 6 is 738.4 K, which is calculated from a formula in [47,49].…”

Section: Resultsmentioning

confidence: 99%

First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)6 Prussian Blue Analogue

2019

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The structure, elasticity, and magnetic properties of Prussian blue analogue GaFe(CN)6 under external pressure ranges from 0 to 40 GPa were studied by first principles calculations. In the range of pressure from 0 to 35 GPa, GaFe(CN)6 not only has the half-metallic characteristics of 100% spin polarization, but also has stable mechanical properties. The external pressure has no obvious effect on the crystal structure and anisotropy of GaFe(CN)6, but when the pressure exceeds 35 GPa, the half-metallicity of GaFe(CN)6 disappears, the mechanical properties are no longer stable, and total magnetic moments per formula unit are no longer integer values.

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Effect of Strain on the Elastic, Electronic, and Magnetic Properties of Fluoro-Pervskite RbMnF3 and RbFeF3

Huang

Jiang

et al. 2019

J Supercond Nov Magn

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Stabilities, electronic and elastic properties of L12-Al3(Sc1-,Zr ) with different Zr content: A first-principles study

Cited by 12 publications

References 46 publications

The Effect of Alloying Elements on the Structural Stability, and Mechanical and Electronic Properties of Al3Sc: A First-Principles Study

The Effect of Alloying Elements on the Structural Stability, and Mechanical and Electronic Properties of Al3Sc: A First-Principles Study

First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)6 Prussian Blue Analogue

Effect of Strain on the Elastic, Electronic, and Magnetic Properties of Fluoro-Pervskite RbMnF3 and RbFeF3

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