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Lattice dynamics and metastability of fcc metals in the hcp structure and the crucial role of spin-orbit coupling in platinum
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-9317-6205
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
IFW Dresden, D-01069 Dresden, Germany.;Dresden Ctr Computat Mat Sci, D-01069 Dresden, Germany..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. KTH, School of Engineering Sciences (SCI), Applied Physics.ORCID iD: 0000-0003-2832-3293
2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, no 22, article id 224305Article in journal (Refereed) Published
Abstract [en]

We investigate the lattice dynamical properties of Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au in the nonequilibrium hcp structure by means of density-functional simulations, wherein spin-orbit coupling (SOC) was considered for Ir, Pt, and Au. The determined dynamical properties reveal that all eight elements possess a metastable hcp phase at zero temperature and pressure. The hcp Ni, Cu, Rh, Pd, and Au previously observed in nanostructures support this finding. We make evident that the inclusion of SOC is mandatory for an accurate description of the phonon dispersion relations and dynamical stability of hcp Pt. The underlying sensitivity of the interatomic force constants is ascribed to a SOC-induced splitting of degenerate band states accompanied by a pronounced reduction of electronic density of states at the Fermi level. To give further insight into the importance of SOC in Pt, we (i) focus on phase stability and examine a lattice transformation related to optical phonons in the hcp phase and (ii) focus on the generalized stacking fault energy (GSFE) of the fcc phase pertinent to crystal plasticity. We show that the intrinsic stable and unstable fault energies of the GSFE scale as in other common fcc metals, provided that the spin-orbit interaction is taken into account.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2018. Vol. 97, no 22, article id 224305
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-231707DOI: 10.1103/PhysRevB.97.224305ISI: 000434929500002Scopus ID: 2-s2.0-85048722613OAI: oai:DiVA.org:kth-231707DiVA, id: diva2:1240773
Note

QC 20180822

Available from: 2018-08-22 Created: 2018-08-22 Last updated: 2018-08-22Bibliographically approved

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Schönecker, StephanLi, XiaoqingVitos, Levente

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