Computational Study of RuTiZ (Z = Si, Ge, Sn) for Structural, Mechanical and Vibrational Properties.
The structural, mechanical and vibrational properties of RuTiZ (Z = Si, Ge, Sn) Full Heusler Alloys (FHAs) are computed using PBE-GGA as an exchange-correlation functional in Kohn–Sham equations. The calculated lattice constants of these alloys in L2 phase deviate from experimental values upto 0.85...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 74; no. 6; pp. 545 - 551 |
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| Autores principales: | , , , , , , |
| Formato: | Artículo |
| Publicado: |
De Gruyter
Jun2019
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=137129432&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 137129432 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Jun2019 vid: 74 iid: 6 pid: 1734 pub: De Gruyter artinfo: ui: 137129432 10.1515/zna-2019-0054 ppf: 545 ppct: 6 formats: tig: atl: Computational Study of RuTiZ (Z = Si, Ge, Sn) for Structural, Mechanical and Vibrational Properties. aug: au: Iftikhar, Aneeza Afaq, A. Ahmad, Iftikhar Bakar, Abu Munir, H. Bushra Aarifeen, Najm ul Asif, Muhammad affil: Centre of Excellence in Solid State Physics, University of the Punjab, Lahore-54000, Pakistan Department of Physics, Abbottabad University of Science and Technology, Abbottabad-22010, Pakistan Department of Physics, COMSATS University Islamabad, Lahore Campus, Lahore-54000, Pakistan, Tel.: +92 333 4090061 su: Elastic constants Poisson's ratio Heusler alloys Lattice constants Speed of sound Elastic modulus sug: subj: Elastic constants Poisson's ratio Heusler alloys Lattice constants Speed of sound Elastic modulus keyword: Density Functional Theory Elastic Constants Heusler Alloys Vibrational Analysis ab: The structural, mechanical and vibrational properties of RuTiZ (Z = Si, Ge, Sn) Full Heusler Alloys (FHAs) are computed using PBE-GGA as an exchange-correlation functional in Kohn–Sham equations. The calculated lattice constants of these alloys in L2 phase deviate from experimental values upto 0.85 % which shows a good agreement between the model and the experiments. These lattice constants are then used to compute the second order elastic constants C, C and C with Wien2k-code. Elastic moduli and mechanical parameters are also calculated by these three independent elastic constants. Mechanical parameters Pugh's and Poisson's ratio indicate non-brittle nature of these alloys. Furthermore, the Debye temperature where the collective vibrations shift to an independent thermal vibration, longitudinal and transverse sound velocities, melting temperatures, and thermal conductivities are also obtained to investigate the phonon modes of oscillation. These phonon modes confirm the stability of these alloys as there exists no imaginary phonon frequency in the phonon-dispersion curves. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2019 holdings: @attributes: islocal: N |
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