The Phase Stability, Thermodynamics Properties and Electronic Structures of L12-Type Al3Sc and Al3Y under High Pressures

Duan, Yonghua; Huang, Bo; Sun, Yu; Peng, Mingjun; Zhou, Su

doi:10.1088/0256-307x/31/8/088101

Cited by 11 publications

(4 citation statements)

References 39 publications

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“…The order of N(0) per formula is: CuTi < Cu 4 Ti 3 < Cu 3 Ti 2 < CuTi 2 < β-Cu 4 Ti < α-Cu 4 Ti. The lower N(0) suggests the DOS can easily reach the maximum band-filling state, further to make the phase stability better [68]. It suggests that CuTi with the lowest N(0) is the most stable phase, whereas α-Cu 4 Ti possesses the worst stability.…”

Section: Electronic Structurementioning

confidence: 99%

Structural properties, phase stability, elastic properties and electronic structures of Cu–Ti intermetallics

Chen

Duan

Huang

et al. 2015

Philosophical Magazine

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The structural properties, phase stabilities, anisotropic elastic properties and electronic structures of Cu-Ti intermetallics have been systematically investigated using first principles based on the density functional theory. The calculated equilibrium structural parameters agree well with available experimental data. The ground-state convex hull of formation enthalpies as a function of Cu content is slightly symmetrical at CuTi with a minimal formation enthalpy (-13.861 kJ/mol of atoms), which indicates that CuTi is the most stable phase. The mechanical properties, including elastic constants, polycrystalline moduli and anisotropic indexes, were evaluated. G/B is more pertinent to hardness than to the shear modulus G due to the high power indexes of 1.137 for G/B. The mechanical anisotropy was also characterized by describing the three-dimensional (3D) surface constructions. The order of elastic anisotropy is Cu 4 Ti 3 > Cu 3 Ti 2 > α-Cu 4 Ti > Cu 2 Ti > CuTi > β-Cu 4 Ti > CuTi 2 . Finally, the electronic structures were discussed and Cu 2 Ti is a semiconductor.

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Section: Electronic Structurementioning

confidence: 99%

Structural properties, phase stability, elastic properties and electronic structures of Cu–Ti intermetallics

Chen

Duan

Huang

et al. 2015

Philosophical Magazine

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“…Moreover, our results are also consistent with the previous calculated results, and experimental values. [27][28][29][30][31][32][33] Accordingly, the application of pressure is an effective method to change the positions and distributions of atoms, and it is able to tune the lattice vibration and electronic structure. 34 Elastic properties and mechanical stability.-It is well known that the elastic constants are closely related to various fundamental properties such as brittleness, ductility, and mechanical stability of materials.…”

Section: Resultsmentioning

confidence: 99%

First-Principles Prediction of Structural, Elastic, Mechanical, and Electronic Properties of Cu₂ZnSnS₄ under Pressure

Liu

2022

ECS J. Solid State Sci. Technol.

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Quaternary compounds are highly desirable for realizing advanced optoelectronic and spintronic devices. We have systematically studied the effects of pressure on the structural, elastic, mechanical, and electronic properties of Cu2ZnSnS4 by means of first-principles calculations. The results indicate that both the lattice constant and cell volume decrease with an increase of pressure, which matches well with previously available values. Pressure has a more significant influence on the c direction than the a and b direction. The obtained elastic constants reveal the Cu2ZnSnS4 is mechanically stable between 0 GPa and 15 GPa. The bulk modulus, shear modulus, and Young’s modulus are evaluated by Voigt-Reuss-Hill approximation. All of these elastic moduli exhibit a monotonic feature as a function of pressure. The Poisson’s ratio, Pugh’s criterion, and Cauchy pressure indicate that the quaternary compound Cu2ZnSnS4 is ductile against pressure. Meanwhile, the analysis of the electronic structures reveals that the states near the valence band top are derived from Cu 3d and S 3p orbitals, and the lowest conduction band is composed of Sn 5s and S 3p orbitals. We expect that the findings which predicted the physical properties of this compound will promote future experimental studies on Cu2ZnSnS4.

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“…There are few research works about the heavy cylindrical shell rolling, even though the calculation of the rolling force of the heavy cylindrical shell was conducted by Jianliang Sun, etc. [6]. Considering the double driving rolls and asynchronous rolling of the 3700mm cylindrical shell rolling mill, the rolling force was devised according to force balance and flow balance of material.…”

Section: Introductionmentioning

confidence: 99%

“…, , , m A B φ can be described as follows: 6, and the pressure distribution along the contact arc in the region I is gained as follows:…”

mentioning

confidence: 99%

Calculation of Rolling Force of 3700mm Cylindrical Shell Rolling Mill

Chen

Liu

Peng

et al. 2012

AMR

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Rolling force is an important technological parameter in designing of the 3700mm cylindrical shell rolling mill. Due to the characteristics of double driving rolls and asynchronous rolling of 3700 mm cylindrical shell rolling mill, the force analysis of the deformation zone is complex. In this study, an analytic method was used to calculate the rolling force. The deformation zone was divided into the forward slip area, the backward slip area and the rub rolling area on the basis of metal flow velocity. The stress equilibrium equations of each area were built. Then the rolling force model of the 3700mm cylindrical shell rolling mill was built and solved, according to the boundary conditions. At the same time, in order to verify the validity of the analysis, the calculated values were compared with the measured in the spot. They have a good agreement, which indicates the calculation accuracy of the model could meet the industry requirements.

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The Phase Stability, Thermodynamics Properties and Electronic Structures of L1₂-Type Al₃Sc and Al₃Y under High Pressures

Cited by 11 publications

References 39 publications

Structural properties, phase stability, elastic properties and electronic structures of Cu–Ti intermetallics

Structural properties, phase stability, elastic properties and electronic structures of Cu–Ti intermetallics

First-Principles Prediction of Structural, Elastic, Mechanical, and Electronic Properties of Cu₂ZnSnS₄ under Pressure

Calculation of Rolling Force of 3700mm Cylindrical Shell Rolling Mill

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The Phase Stability, Thermodynamics Properties and Electronic Structures of L12-Type Al3Sc and Al3Y under High Pressures

Cited by 11 publications

References 39 publications

Structural properties, phase stability, elastic properties and electronic structures of Cu–Ti intermetallics

Structural properties, phase stability, elastic properties and electronic structures of Cu–Ti intermetallics

First-Principles Prediction of Structural, Elastic, Mechanical, and Electronic Properties of Cu2ZnSnS4 under Pressure

Calculation of Rolling Force of 3700mm Cylindrical Shell Rolling Mill

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Product

Resources

About

The Phase Stability, Thermodynamics Properties and Electronic Structures of L1₂-Type Al₃Sc and Al₃Y under High Pressures

First-Principles Prediction of Structural, Elastic, Mechanical, and Electronic Properties of Cu₂ZnSnS₄ under Pressure