Theoretical studies of elastic properties of orthorhombic LiBH4

Li, Shina; Ju, Xin; Wan, Chubin

doi:10.1016/j.commatsci.2013.08.044

Cited by 52 publications

(15 citation statements)

References 37 publications

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“…The existence of B19 phase has a significant crystal elastic constants of orthorhombic B19 TiAl. One is the energy density method (EDM), in which the elastic constants are defined as the second derivatives of the strain energy per volume with respect to the selected strain [33][34][35]. After imposing a small Lagrangian strain η on the perfect unit cell with the equilibrium structural parameters, the strain energy density (∆E/V 0 ) can be Taylor expanded in powers of the strain tensor as…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Study of the Elastic and Mechanical Properties of B19 TiAl

et al. 2017

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Abstract:A theoretical study of the structural, elastic, and mechanical properties of B19 TiAl intermetallic compound with orthorhombic structure has been carried out by using ab initio density functional theory calculations based on the projector augmented wave and the generalized gradient approximation. The optimized structure parameters are found to be in agreement with the available experimental data. The orthorhombic B19 structure of TiAl is found to be mechanically stable at ground state in terms of formation energy and single crystal elastic constants. Additionally, the polycrystalline bulk, shear and Young's moduli, Poisson's ratio, Cauchy pressure, and anisotropy factors are obtained from the single crystal elastic constants. At ground state, the B19 TiAl is found to not only have intrinsic brittleness in terms of Pugh's ratio, Poisson's ratio, and Cauchy pressure, but also exhibit elastic anisotropy in terms of elastic anisotropy factors and orientation dependence of Young's modulus.

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Section: Introductionmentioning

confidence: 99%

Ab Initio Study of the Elastic and Mechanical Properties of B19 TiAl

et al. 2017

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“…It can be seen that the values of C 22 are very large among elastic constants, indicating that TiAsTe along the crystallographic y-axis is more incompressible than along the other directions. This can explain that lattice constant b is less sensitive to temperature and pressure than other two lattice constants [19]. In addition, C 44 is related to the resistance to the shear deformation.…”

Section: Philosophical Magazinementioning

confidence: 94%

“…The elastic tensor is determined by performing six finite distortions of the lattice and deriving the elastic constants from the stress-strain relationship. The final elastic moduli include both the contributions for distortions with rigid ions and the contributions from the ionic relaxations [19].…”

Section: Theoretical Methods and Computational Detailsmentioning

confidence: 99%

Mechanical and dynamical stability of TiAsTe compound from ab initio calculations

Deligöz

Özişik

2015

Philosophical Magazine

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The first-principles calculations are employed to provide a fundamental understanding of the structural features and relative thermodynamical, mechanical and phonon stability of TiAsTe compound. The calculated lattice parameters are in good agreement with available experimental results. We have computed elastic constants, its derived moduli and ratios that characterize mechanical properties for the first time. The calculated elastic constants indicate that these materials are mechanically stable at ambient condition. The minimum thermal conductivities of TiAsTe are calculated using both Clarke's model and Cahill's model. Furthermore, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Young's modulus and shear modulus. Our results suggest strong elastic anisotropy for this compound. Additionally, the phonon spectra and phonon density of states are also obtained and discussed. The full phonon dispersion calculations confirm the dynamic stability of TiAsTe.

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“…Reuss's, and Hill's approximations. [31][32][33] For the orthorhombic phase, Voigt's and Reuss's moduli are estimated as [34]…”

Section: Pressure-dependent Elastic Propertiesmentioning

confidence: 99%

Structural, elastic, and electronic properties of MgB₂C₂ under pressure from first‐principles calculations

Liu

Wang

et al. 2020

Int J of Quantum Chemistry

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First-principles calculations using the projected augmented plane wave method have been performed to investigate the structural, elastic, and electronic properties of MgB 2 C 2 under different pressures. The results indicate that the ternary compound MgB 2 C 2 remains mechanically stable under pressure ranging from 0 to 50 GPa. Elastic analysis is performed, and it is found that MgB 2 C 2 always shows obvious intrinsic brittleness under pressure, although there is an increasing trend of ductility, both from B H /G H and ν H , with increasing pressure. (100), (010), and (1 10) planes show

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Theoretical studies of elastic properties of orthorhombic LiBH4

Cited by 52 publications

References 37 publications

Ab Initio Study of the Elastic and Mechanical Properties of B19 TiAl

Ab Initio Study of the Elastic and Mechanical Properties of B19 TiAl

Mechanical and dynamical stability of TiAsTe compound from ab initio calculations

Structural, elastic, and electronic properties of MgB₂C₂ under pressure from first‐principles calculations

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Theoretical studies of elastic properties of orthorhombic LiBH4

Cited by 52 publications

References 37 publications

Ab Initio Study of the Elastic and Mechanical Properties of B19 TiAl

Ab Initio Study of the Elastic and Mechanical Properties of B19 TiAl

Mechanical and dynamical stability of TiAsTe compound from ab initio calculations

Structural, elastic, and electronic properties of MgB2C2 under pressure from first‐principles calculations

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Structural, elastic, and electronic properties of MgB₂C₂ under pressure from first‐principles calculations