Interatomic bonds and the tensile anisotropy of trialuminides in the elastic limit: a density functional study for Al<sub>3</sub>(Sc, Ti, V, Cr)

Jahnátek, Michal; Krajčı́, M.; Hafner, J.

doi:10.1080/14786430601057946

Cited by 24 publications

(10 citation statements)

References 53 publications

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“…The unit cell of the T (1,2) structures consists of two L6 0 cells stacked along the z direction, with a [ states formed by uniaxial [001] compression or epitaxial tension in the (001) of the D0 22 and L1 2 structures shows the same relation as the parent structures. This state is elastically unstable with a negative value of C 66 [10]. The same states are also formed upon epitaxial tension.…”

Section: Uniaxial Tension and Compression Along [001]mentioning

confidence: 65%

“…Results for the response to uniaxial tension along [001] have partially been published before [10,11]. Here these investigations are extended to the compressive mode and a much more detailed analysis of the structures is provided.…”

Section: Uniaxial Tension and Compression Along [001]mentioning

confidence: 99%

“…71). The orthorhombic response of D0 22 -type trialuminides is expected because of the high anisotropy of the Poisson ratio ν [10]. Fig.…”

Section: Uniaxial Tension and Compression Along [100]mentioning

confidence: 99%

“…100 direction. Deformation under uniaxial 110 tension is essentially volume conserving, while deformation under uniaxial 100 loading (for the L1 2 phases) or 001 tension (for the D0 22 structures) is accompanied by a strong volume expansion [10].…”

mentioning

confidence: 99%

“…Based on an in-depth analysis of the electron structure, we have developed a bonding picture for the trialuminides in the language of hybrid atomic orbitals [9,10], and we have established a correlation between this picture and the tensile anisotropy in the elastic limit [10,11]. We have shown that in contrast to general expectation the anisotropies of the tensile strength and of the Young's modulus Y are only weakly correlated.…”

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confidence: 99%

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Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Jahnátek¹,

Krajčı́²,

Hafner³

2011

Philosophical Magazine

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Although the response of both pure fcc metals could be expected to be very similar, our results show a fundamental difference: whereas for Cu a special invariant state with C 22 = C 23 , leading to a bifurcation from the tetragonal to an orthorhombic deformation path, is reached at a strain of 10%, for Al this state is reached only at a strain of 33% close to the critical strain defining the ideal tensile strength. The reaction of the L1 2 -type trialuminides is comparable to the response of Al, no bifurcation to an orthorhombic deformation path is predicted.The response of the D0 22 -type trialuminides is different from that of the L1 2 -type phases because of the difference in the stacking of the atomic planes along the [001]. For D0 22 -type trialuminides, the uniaxial compression along this direction or epitaxial tension in the (001) leads to the formation of a stress-free D0 3 structure, in complete analogy to the fcc⇆bcc transformations observed for the pure metals. Under uniaxial [100] loading the guiding symmetry along the deformation path is orthorhombic and leads to the formation of special structures under both tension and compression parts, which are related to the D0 3 structure in the same way as the parent D0 22 -lattice to the L1 2 structure.

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Section: Uniaxial Tension and Compression Along [001]mentioning

confidence: 65%

Section: Uniaxial Tension and Compression Along [001]mentioning

confidence: 99%

“…71). The orthorhombic response of D0 22 -type trialuminides is expected because of the high anisotropy of the Poisson ratio ν [10]. Fig.…”

Section: Uniaxial Tension and Compression Along [100]mentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Jahnátek¹,

Krajčı́²,

Hafner³

2011

Philosophical Magazine

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References

2013

Interatomic Bonding in Solids

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Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyond

2008

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During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science-promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for future technologies. This development is based on two important columns: (i) The improved description of electronic many-body effects within density-functional theory (DFT) and the upcoming post-DFT methods. (ii) The implementation of the new functionals and many-body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures. In this review, I discuss the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations in narrow bands, many-body perturbation theory (GW) for quasiparticle spectra, dynamical correlation effects via the adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] in the Vienna ab initio simulation package VASP. VASP is a plane-wave all-electron code using the projector-augmented wave method to describe the electron-core interaction. The code uses fast iterative techniques for the diagonalization of the DFT Hamiltonian and allows to perform total-energy calculations and structural optimizations for systems with thousands of atoms and ab initio molecular dynamics simulations for ensembles with a few hundred atoms extending over several tens of ps. Applications in many different areas (structure and phase stability, mechanical and dynamical properties, liquids, glasses and quasicrystals, magnetism and magnetic nanostructures, semiconductors and insulators, surfaces, interfaces and thin films, chemical reactions, and catalysis) are reviewed.

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Interatomic bonds and the tensile anisotropy of trialuminides in the elastic limit: a density functional study for Al₃(Sc, Ti, V, Cr)

Cited by 24 publications

References 53 publications

Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

References

Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyond

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Interatomic bonds and the tensile anisotropy of trialuminides in the elastic limit: a density functional study for Al3(Sc, Ti, V, Cr)

Cited by 24 publications

References 53 publications

Response of fcc metals andL12andD022type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Response of fcc metals andL12andD022type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

References

Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyond

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Interatomic bonds and the tensile anisotropy of trialuminides in the elastic limit: a density functional study for Al₃(Sc, Ti, V, Cr)

Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations