Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr<sub>5</sub>BSi<sub>3</sub>

Dong, Tianhui; Zhang, Xudong; Yang, Linmei; Wang, Rui

doi:10.1088/1674-1056/ac11e2

Cited by 34 publications

(3 citation statements)

References 58 publications

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“…In the system of Al, two types of point defects containing vacancies V Al and impurity elements replacing the Al atom in the lattice X Al are necessary to investigate, as they generally occur in Al. Here, an evaluation for the stability of these defects is considered, as the following expression [67,68]:…”

Section: Defective Formation Energymentioning

confidence: 99%

First-Principles Investigation of Point Defects on the Thermal Conductivity and Mechanical Properties of Aluminum at Room Temperature

et al. 2023

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The effects of point defects on the mechanical and thermal conductivity of aluminum at room temperature have been investigated based on the first-principles calculations combined with the Boltzmann equation and the Debye model. The calculated results showed the equilibrium lattice constants a0 of all REAl are larger than that of Al, and the defective formation energy Ef of all REAl is lower than that of VAl. Both a0 and Ef increase from Sc to La and then decrease linearly to Lu. The effects of solute atoms on the mechanical properties of the Al matrix were further calculated, and compared with Al, it is found that the REAl defects decrease the elastic constant Cij, Cauchy pressure C12–C44, bulk modulus B, shear modulus G, Young’s modulus E, B/G and Poisson’s ratio ν of Al, except for C44 of REAl (RE = La-Nd). With the increase of atomic number, the C11 and E of Al-containing REAl decrease from Sc to La and then slowly increase to Lu, whereas C12, C44, B, and G have little change. Meanwhile, the values of C12–C44 and B/G of Al-containing REAl increase from Sc to Ce, and it slightly change after Ce, while ν is nearly unchanged. All defects containing Al present nonuniform and ductility. Finally, the effects of rare earth (RE) atoms on the thermal conductivity (TC) of Al alloys have been investigated based on the first-principles calculations. The reduction of TC of Al alloys by RE solute atoms REAl is much greater than that by the L12 Al3RE phase with the same concentration of RE, which is in good agreement with the experiments. With the RE atomic number increasing, the total TC κ of the Al-RE solid solution decreases from Sc to La firstly and then increases linearly to Lu. Moreover, the decrement of TC Δκ of the Al matrix by early REAl (RE = La-Sm) is larger than that by VAl, while the later REAl (RE = Gd-Lu) shows the opposite influence.

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Section: Defective Formation Energymentioning

confidence: 99%

First-Principles Investigation of Point Defects on the Thermal Conductivity and Mechanical Properties of Aluminum at Room Temperature

et al. 2023

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“…The elastic modulus can more accurately explained the mechanical characteristics of materials than the elastic constants. Table 3 shows the calculated elastic moduli, Poisson's ratio ν, GH/BH, Vickers hardness  H of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2, respectively [36].…”

Section: Mechanical Characteristicsmentioning

confidence: 99%

First-principles investigation on the structural properties, mechanical, anisotropy properties, electronic structure and optical properties of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2 nitrides

Wang,

Zhang,

Wang

2023

Preprint

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In recent years, nitrides have attracted more and more attentions. Understanding how nitrides are used in practice demands, we considered the material characteristics of the hexagonal AlTi2N, AlTi4N3 and Al2Ti3N2 and cubic AlTi3N compounds. First-principles calculations are used to examine the structural integrity, electrical characteristics, elastic anisotropy and optical characteristics of these nitrides. The findings demonstrate that the estimated parameter values and experimental data correlate rather well. The structures of these nitrides appear to be thermodynamically stable based on the calculated formation enthalpies of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N. The electric properties of these nitrides have been analyzed. The findings indicate that the materials possess metallic properties. According to elastic constants and elastic modulus results, it is found that AlTi2N has the more robust deformation resistance. The G/B ratio and ν values both support that AlTi2N and AlTi4N3 are brittle materials. Through the drawn 3D contours and 2D projected Young's modulus graphs, the different anisotropy degrees of these nitrides are obtained. These nitrides have the potential to be used as materials for anti-ultraviolet coatings, according to their optical characteristics.

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“…Generally speaking, there are two kinds of defects in the Al matrix that have a great influence on its performance, namely, vacancy and substitutional impurity defects. The calculation formula of defect formation energy is as follows [64,65]:…”

Section: Defective Formation Energymentioning

confidence: 99%

The Influence of Substitutional Defects of Transition Metal Elements on the Stability and Thermal Properties of Al at Finite Temperatures: A First-Principles Study

Ye,

Lin,

Ruan

et al. 2023

Crystals

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Based on first-principles calculations, the effects of substitutional defects of the 3d–5d transition metal elements TMAl on the stability and thermal conductivity of the aluminum matrix were investigated. The results show that with an increase in the atomic number of TM, the defect-forming energy Ef of TMAl exhibits a periodic change feature, which depends on the valence electron configuration of the TM elements. The thermodynamic property parameters calculated with the Debye theory show that the addition of TM atoms does not change the stability of an Al system and can effectively reduce the thermal expansion coefficient of the material. But the equilibrium lattice constant a0 of Al-TMAl supercells changes very little. As the temperature increases, the relaxation time τ decreases, and both the electronic thermal conductivity κe and the total thermal conductivity κ decrease at the temperature range of 100–200 K, followed by a small increase or decrease. Because the lattice thermal conductivity κl is very small in the whole temperature range, the changes in electronic thermal conductivity and total thermal conductivity are basically the same. Moreover, when 1 at.% TM was added at both 300 K and 600 K, it was found that the influence of TM solute atoms on the thermal conductivity κ of Al was much greater than that of the second-phase particles. For solid solution atoms, Pd and Pt atoms have the greatest influence on the thermal conductivity of pure Al. This work is helpful for designing high-performance, heat-resistant Al-based alloys.

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Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr₅BSi₃

Cited by 34 publications

References 58 publications

First-Principles Investigation of Point Defects on the Thermal Conductivity and Mechanical Properties of Aluminum at Room Temperature

First-Principles Investigation of Point Defects on the Thermal Conductivity and Mechanical Properties of Aluminum at Room Temperature

First-principles investigation on the structural properties, mechanical, anisotropy properties, electronic structure and optical properties of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2 nitrides

The Influence of Substitutional Defects of Transition Metal Elements on the Stability and Thermal Properties of Al at Finite Temperatures: A First-Principles Study

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Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr5BSi3

Cited by 34 publications

References 58 publications

First-Principles Investigation of Point Defects on the Thermal Conductivity and Mechanical Properties of Aluminum at Room Temperature

First-Principles Investigation of Point Defects on the Thermal Conductivity and Mechanical Properties of Aluminum at Room Temperature

First-principles investigation on the structural properties, mechanical, anisotropy properties, electronic structure and optical properties of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2 nitrides

The Influence of Substitutional Defects of Transition Metal Elements on the Stability and Thermal Properties of Al at Finite Temperatures: A First-Principles Study

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Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr₅BSi₃