The role of ab initio electronic structure calculations in studies of the strength of materials

Šob, Mojmı́r; Friák, Martin; Legut, Dominik; Fiala, Jaroslav; Vítek, V.

doi:10.1016/j.msea.2003.10.376

Cited by 66 publications

(38 citation statements)

References 90 publications

(132 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Recently the determination of theoretical strength became possible using quantum-mechanical electronic structure calculations based on the density functional theory. The calculation results are in harmony with these experiments [3][4][5].…”

Section: Introductionsupporting

confidence: 79%

Inherent strength of zirconium-based bulk metallic glass

Bakaı̆

Shpak

Wanderka

et al. 2010

Journal of Non-Crystalline Solids

View full text Add to dashboard Cite

Section: Introductionsupporting

confidence: 79%

Inherent strength of zirconium-based bulk metallic glass

Bakaı̆

Shpak

Wanderka

et al. 2010

Journal of Non-Crystalline Solids

View full text Add to dashboard Cite

“…Previous investigations for pure Fe revealed that the fcc structure is the nearest saddle point configuration to the bcc phase on the uniaxial strain energy curve if the magnetic state is constrained to FM order [1,[22][23][24]. We found that the saddle point state also coincides with the fcc structure for the presently investigated FFM Fe-based alloys.…”

Section: The Structural Energy Difference Model For the Itssupporting

confidence: 65%

Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron

Schönecker

Zhao

et al. 2016

Journal of Alloys and Compounds

View full text Add to dashboard Cite

Using ab initio alloy theory formulated within the exact muffin-tin orbitals theory in combination with the coherent potential approximation, we investigate Preprint submitted to Journal of Alloys and Compounds February 23, 2016 in the PM Fe-alloys but is of limited use in the case of the FFM Fe-based alloys. The different performance is attributed to the specific interplay between magnetism and volume change in response to uniaxial tension. We establish a strong correlation between the compositional effect on the ITS and the one on the shear elastic constant C ′ for the PM alloys and briefly discuss the relation between hardenability and the ITS.

show abstract

“…38 of Po as a function of loading along the ͓001͔ and ͓111͔ directions calculated within both approximations for the exchange-correlation energy, LDA and GGA, and including or omitting the SO coupling. We are mainly interested in the first inflection point at the total-energy profile when material is loaded.…”

Section: Ideal Strength and Ductility Of Pomentioning

confidence: 99%

Phase stability, elasticity, and theoretical strength of polonium from first principles

2010

View full text Add to dashboard Cite

Employing full-potential linearized augmented plane-wave method, we investigate the stability of Po in its ground-state simple cubic structure ͑␣-Po͒ with respect to the trigonal spiral structure exhibited by Se and Te and to the displacive phase transformations into either tetragonal or trigonal phases. The origin of the phase stability of ␣-Po is analyzed with the help of densities of states, electronic band structures, and total energies of competing higher-energy structures corresponding to selected stationary points of the total energy. The electronic structures and total energies are calculated both within the generalized gradient approximation and local-density approximation ͑LDA͒ to the exchange-correlation energy as well as with and without inclusion of the spin-orbit ͑SO͒ coupling. The total energies are displayed in contour plots as functions of selected structural parameters and atomic volume. It turns out that the LDA calculation with SO interaction incorporated provides best agreement with existing experimental data and that the simple cubic structure of ␣-Po is stabilized by relativistic effects of core electrons. High elastic anisotropy of ␣-Po is explained as a consequence of its simple cubic structure and is compared with elastic properties of other crystal structures. Finally, an uniaxial tensile test for loading along the ͓001͔ and ͓111͔ directions is simulated; the corresponding theoretical tensile strengths calculated within the LDA+ SO approach amount to 4.2 GPa and 4.7 GPa, respectively, which are the lowest values predicted in an element so far. According to Pugh and Frantsevich criteria, ␣-Po is predicted to be ductile. Also a positive value of the Cauchy pressure confirms the metallic type of interatomic bonding.

show abstract

The role of ab initio electronic structure calculations in studies of the strength of materials

Cited by 66 publications

References 90 publications

Inherent strength of zirconium-based bulk metallic glass

Inherent strength of zirconium-based bulk metallic glass

Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron

Phase stability, elasticity, and theoretical strength of polonium from first principles

Contact Info

Product

Resources

About