Elastic Constants of AlLi from First Principles

Uesugi, Tokuteru; Takigawa, Yorinobu; Higashi, Kenji

doi:10.2320/matertrans.46.1117

Cited by 35 publications

(17 citation statements)

References 58 publications

(92 reference statements)

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“…For cubic systems, the volumetric modulus ( ) is the same for the averaged methods of Voigt and Reuss and is given by equation (6) [25][26][27][28]: (6) The calculated value of from the elastic constants had almost the same value as the one obtained from the adjustment of the Murnaghan equation of state (Table 1), which can be a good indicator of the reliability and accuracy of the elastic constants calculated for the InAs.…”

Section: (5)mentioning

confidence: 63%

“…If the aim is to calculate the isotropic elastic properties for polycrystalline materials, such as volumetric modulus ( ), shear modulus (G), Young's modulus (Y), and Poisson's ratio (v), when using the elastic constants of an anisotropic crystal, the averaged methods of Voigt-Reuss-Hill [25][26][27][28] are useful. For cubic systems, the volumetric modulus ( ) is the same for the averaged methods of Voigt and Reuss and is given by equation (6) [25][26][27][28]: (6) The calculated value of from the elastic constants had almost the same value as the one obtained from the adjustment of the Murnaghan equation of state (Table 1), which can be a good indicator of the reliability and accuracy of the elastic constants calculated for the InAs.…”

Section: (5)mentioning

confidence: 99%

“…With the Voigt method, the shear modulus (G) in the cubic system is calculated using relation (7) [25][26][27][28], which provides maximum theoretical values for the shear modulus; whereas the Reuss method, given by (8) [25][26][27][28], obtains minimum theoretical values.…”

Section: (5)mentioning

confidence: 99%

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Structural, elastic, electronic and thermal properties of InAs: A study of functional density

Mendoza-Estrada¹,

Romero-Baños²,

Dovale-Farelo³

et al. 2017

Rev. Fac. Ing.

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In this research, first-principles calculations were carried out within the density functional theory (DFT) framework, using LDA and GGA, in order to study the structural, elastic, electronic and thermal properties of InAs in the zincblende structure. The results of the structural properties (a, B 0 , ) agree with the theoretical and experimental results reported by other authors. Additionally, the elastic properties, the elastic constants (C 11 , C 12 and C 44 ), the anisotropy coefficient (A) and the predicted speeds of the sound ( , , and ) are in agreement with the results reported by other authors. In contrast, the shear modulus (G), the Young's modulus (Y) and the Poisson's ratio (v) show some discrepancy with respect to the experimental values, although, the values obtained are reasonable. On the other hand, it is evident the tendency of the LDA and GGA approaches to underestimate the value of the band-gap energy in semiconductors. The thermal properties (V, , θ D y C V ) of InAs, calculated using the quasiharmonic Debye model, are slightly sensitive as the temperature increases. According to the stability criteria and the negative value of the enthalpy of formation, InAs is mechanically and thermodynamically stable. Therefore, this work can be used as a future reference for theoretical and experimental studies based on InAs.

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Section: (5)mentioning

confidence: 63%

Section: (5)mentioning

confidence: 99%

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Structural, elastic, electronic and thermal properties of InAs: A study of functional density

Mendoza-Estrada¹,

Romero-Baños²,

Dovale-Farelo³

et al. 2017

Rev. Fac. Ing.

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“…E and G in Table 2 were determined from the elastic stiffness coefficients of Sn 25) by using the Voigt and Reuss average. 26,27) The fitting line in Fig. 8 has a fixed slope of the 5th power.…”

Section: Discussionmentioning

confidence: 99%

Effect of Small Addition of Zinc on Creep Behavior of Tin

Hamada

Uesugi

et al. 2010

Mater. Trans.

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Sn-based alloys with high creep resistance are required for soldering applications. This paper describes the effect of solid solution strengthening on the creep resistance of Sn-Zn alloys. The maximum solubility limit of Zn is 0.34 mass% in Sn. The creep behaviors of Sn, Sn-0.1 mass%Zn and Sn-0.4 mass%Zn were examined at 298 and 398 K under constant strain rates ranging from 1 Â 10 À4 to 1 Â 10 À2 s À1 . The creep resistance of Sn was improved significantly by the addition of a small amount of Zn owing to the solid solution strengthening. The creep resistance of Sn-0.4 mass%Zn was at the same level as that of Sn-37 mass%Pb. We obtained a stress exponent of about 7 and an activation energy of 41-45 kJ/mol, which indicates that the creep behavior was climb-controlled dislocation creep controlled by pipe diffusion. The finding that a small addition of Zn improves the creep resistance is useful for developing new Pb-free solders.

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“…Li-Al compounds can be used in cryogenic and aerospace applications due to their high stiffness and light weight [2]. The first alloy LiAl is an intermetallic compound with the cubic Zintl structure (space group: Fd-3m) [3], which is composed of two interpenetrating diamond sub-lattices such that each atom has eight neighbors [4,5]. The second phase is the line compound Li 2 Al (space group: Cmcm) [6].…”

Section: Introductionmentioning

confidence: 99%