Insight into structural, mechanical, electronic and thermodynamic properties of intermetallic phases in Zr–Sn system from first-principles calculations

Liu, Shuai; Zhan, Yongzhong; Wu, Junyan; Wei, Xuanchen

doi:10.1016/j.jpcs.2015.07.009

Cited by 25 publications

(8 citation statements)

References 65 publications

(97 reference statements)

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“…In the meantime, the lattice constants and atomic positions were fully relaxed. The calculated structural parameters were summarized in Table , which is in good agreement with the experimental information …”

Section: Resultssupporting

confidence: 78%

“…In this part, all initial crystal structure was constructed with the available experimental and theory data . In the meantime, the lattice constants and atomic positions were fully relaxed.…”

Section: Resultsmentioning

confidence: 99%

“…Among these Zr–Si compounds, β‐ZrSi phase displays the strongest ability to resist shape change due to the highest shear modulus. The bulk modulus provides a measurement of resistance to volume change and the average bond strength of atoms . Table displays that the bulk modulus of α‐ZrSi phase is higher than the other Zr–Si compounds, which indicates that α‐ZrSi phase exhibits the higher resistance to volume change and the stronger bond strength of atoms.…”

Section: Resultsmentioning

confidence: 99%

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Ab initio Insight Into the Structure and Properties of Zr–Si System

Shu

Guo

Zhan

2019

Physica Status Solidi (b)

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A first-principles investigation on the electronic structure, mechanical, and thermal properties of Zr-Si compounds has been investigated to prompt the development of new materials. The influence of Si content on mechanical and thermal properties is clarified. All the Zr-Si compounds are strikingly incompressible under uniaxial stress along x, y, and z axes. β-ZrSi possesses the strongest resistance to shape change and uniaxial tensions. α-ZrSi presents better performance of the resistance to volume change. The bulk modulus first increases and then decreases with the increase of the Si concentration. All the compounds exhibit brittle behavior. These zirconium silicides have relatively low bulk and shear modulus, but the shear anisotropy is strongly dependent on diverse directions. Debye temperature increases linearly with the increase of Si content. ZrSi 2 shows the best capacity of thermal conductivity. The minimum thermal conductivity in all the crystallographic directions is progressively increased with the increase of Si content except for β-ZrSi in the [010] direction.

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Section: Resultssupporting

confidence: 78%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Ab initio Insight Into the Structure and Properties of Zr–Si System

Shu

Guo

Zhan

2019

Physica Status Solidi (b)

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“…As it will be discussed in section 4.3.2, a recent publication dedicated to the Calphad modelling of the Sn-Zr system [4] is available in the literature. Unfortunately, Perez et al [4] used the formation enthalpies measured by Meschel et al [5] that exhibit very large deviations from publications [6][7][8] and from our own DFT calculations. For the Nb-Zr system, a very thorough description is available in the literature [9].…”

Section: Introductionmentioning

confidence: 95%

“…Thus, Perez et al [4] performed a homothetic transformation of the DFT calculations of Baykov et al [6] in order to match the experimental value measured by Meschel et al [5]. Very recently, Lumley et al [7] and Liu et al [8] carried out new DFT calculations of the formation enthalpies on the intermetallic compounds of this system. Their calculations were found to be in very good agreement with those of Baykov et al [6].…”

Section: Thermodynamic Datamentioning

confidence: 99%

Experimental investigations and thermodynamic modelling of the Cr–Nb–Sn–Zr system

Lafaye

Toffolon-Masclet

Crivello

et al. 2019

Calphad

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This work reports the Calphad modelling of the Cr-Nb-Sn-Zr quaternary system. In a previous paper, the thermodynamic modelling of the Cr-Nb-Sn system has been presented. Since no experimental data were available for the Cr-Sn-Zr ternary system, new experimental data are provided, within this study, on the isothermal section at 900 °C. A ternary C14 phase has been identified on the Sn-poor side of the phase diagram. In addition to these experimental data, Density Functional Theory (DFT) calculations are carried out in order to determine formation enthalpies of the stable and metastable phases. At last, the Special Quasirandom Structures (SQS) method is jointly used with DFT calculations in order to estimate the mixing enthalpies of the A2 and A3 binary solid solutions. Finally, these experimental and calculated data in addition to those from the literature, are used as input data for the Calphad modelling of the Cr-Zr, Nb-Zr and Sn-Zr binary systems and the Cr-Nb-Zr, Cr-Sn-Zr and Nb-Sn-Zr ternary systems. A complete database for the Cr-Nb-Sn-Zr quaternary system is provided.

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