Elastic constants of hexagonal transition metals: Theory

Fast, Lars; Wills, J. M.; Johansson, Börje; Eriksson, Olle

doi:10.1103/physrevb.51.17431

Cited by 571 publications

(285 citation statements)

References 14 publications

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“…The exchange and correlation effects were described within GGA It is known that the elastic constants are defined by means of a Taylor expansion of the total energy, E(V,δ), for the system with respect to a small strain δ on the equilibrium cell according to the following law [15]:…”

Section: Methodsmentioning

confidence: 99%

Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations

Wang

et al. 2011

Journal of Nuclear Materials

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Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory. The calculated electronic structure indicates the important contributions of Th 6d and 5f states to the Fermi-level electron occupation. Through Bader analysis it is found that the effective valencies in ThN can be represented as Th +1.82 N −1.82 .Elastic constant calculations shows that ThN is mechanically stable and elastically anisotropic.Furthermore, the melting curve of ThN is presented up to 120 GPa. Based on the phonon dispersion data, our calculated specific heat capacities including both lattice and conduction-electron contributions agree well with experimental results in a wide range of temperature.

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Section: Methodsmentioning

confidence: 99%

Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations

Wang

et al. 2011

Journal of Nuclear Materials

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“…[2][3][4] At the same time, the experimental data 1 indicate that a change of elastic constants upon the magnetic phase transition, i.e., between 400 and 600 K, is small ͑Ͻ11% ͒, which is within the general accuracy of calculating elastic constants by first-principles methods. 18,19 It is well known that the energetics of a magnetic alloy above the magnetic transition temperature is well described by the DLM model. 13,20 We, therefore, adopt this model for the calculations of elastic constants.…”

Section: ͑2͒mentioning

confidence: 99%

Elastic properties of Fe–Mn random alloys studied by ab initio calculations

Mušić

Takahashi

Vitos

et al. 2007

Applied Physics Letters

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We have studied the influence of the Mn content on the elastic properties of Fe–Mn random alloys (space group of Fmm) using ab initio calculations. The magnetic effects in Fe–Mn alloys have a strong influence on the elastic properties, even above the Néel temperature. As the Mn content is increased from 5 to 40 at. %, the C44 elastic constant is unaffected, while C11 and C12 decrease. This behavior can be understood based on the magnetovolume effect which softens the lattice. Since the amplitude of local magnetic moments is less sensitive to volume conserving distortions, the softening is not present during shearing.Original publication: Denis Music, Tetsuya Takahashi, Levente Vitos, Christian Asker, Igor A. Abrikosov and Jochen M. Schneider, Elastic properties of Fe–Mn random alloys studied by ab initio calculations, 2007, Applied Physics Letters, (91), 191904. Copyright: The America Institute of Physics, http://www.aip.org

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“…The There are five independent elastic constants in a hexagonal crystal: C 11 , C 12 , C 13 , C 33 , C 44 =C 55 . In order to determine these constants, five independent stresses must be applied to the system (see appendix).…”

Section: E Elastic Constants Of Hamentioning

confidence: 99%

“…al [55], we use five independent distortions to obtain the elastic constants of the hexagonal cell. Their action on the crystal structure and symmetry are explained in the section E. The small parameter α describes the deviation of the distorted crystal from the original one.…”

Section: Appendixmentioning

confidence: 99%

First-principles study of the biomineral hydroxyapatite

Slepko

Demkov

2011

Phys. Rev. B

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The biomineral hydroxyapatite Ca 10 (PO 4 ) 6 (OH) 2 is the main mineral constituent of mammal bone. Hydroxyapatite crystallizes in the hexagonal and monoclinic phases, the main difference between them being the orientation of the hydroxyl groups. Using density functional theory we study the energetics of the hexagonal and monoclinic phases along with the several hypothetical crystal structures of hydroxyapatite. The monoclinic phase has the lowest energy, with the hexagonal phase being only 22meV/cell higher in energy. We identify a structural transition path from the hexagonal to monoclinic phase with the activation energy of 0.66 eV per hexagonal cell. At room temperature the transition occurs on a millisecond time scale. The electronic structures of the monoclinic and hexagonal phases are compared. For the hexagonal phase we calculate the phonon frequencies at the Γ-point and elastic constants. Both are in good agreement with available experiment.

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Elastic constants of hexagonal transition metals: Theory

Cited by 571 publications

References 14 publications

Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations

Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations

Elastic properties of Fe–Mn random alloys studied by ab initio calculations

First-principles study of the biomineral hydroxyapatite

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