The effect of spin-orbit coupling on energetics of tungsten and
lead  along  the trigonal displacive phase transformation path

D 2001

The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path

LEGUT, Dominik; Martin FRIÁK a Mojmír ŠOB

Základní údaje

Originální název

The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path

Autoři

LEGUT, Dominik; Martin FRIÁK a Mojmír ŠOB

Vydání

Brno, Česká republika, Proceedings of the International Conference Juniormat'01, s. 198-201, 2001

Nakladatel

Institute of Materials Engineering, Brno University of Technology, Brno 2001

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10302 Condensed matter physics

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Kód RIV

RIV/00216224:14310/01:00005064

Organizační jednotka

Přírodovědecká fakulta

ISBN

80-214-1885-0

Klíčová slova anglicky

ab initio; spin-orbit coupling; displacive transformation path

Štítky

Ab initio, displacive transformation path, spin-orbit coupling

Změněno: 27. 5. 2002 15:15, Mgr. Martin Friák, Ph.D.

Anotace

V originále

Total energy calculations using full potential linearised augmented plane wave (FLAPW) method were performed along a trigonal displacive phase transformation path in tungsten and lead. In case of lead, we have found a significant influence of spin-orbit (SO) coupling on the total energy profile. Symmetry-dictated and other extrema of the total energy along the deformation path were analyzed. Total energy calculations show that all higher-energy cubic structures studied are locally unstable with respect to trigonal deformation. The elastic constants are calculated and compared with experimental data.

Návaznosti

GA106/99/1178, projekt VaV

Název: Experimentální a teoretické studium segregace příměsí na hranicích zrn

IAA1010817, projekt VaV

Název: Stabilita krystalových struktur a mřížkových poruch v intermetalikách

OC P3.10, projekt VaV

Název: Elektronová struktura a atomová konfigurace rozlehlých defektů v kovových materiálech

Citovat

LEGUT, Dominik; Martin FRIÁK a Mojmír ŠOB. The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path. In Proceedings of the International Conference Juniormat'01. Brno, Česká republika: Institute of Materials Engineering, Brno University of Technology, Brno 2001, 2001, s. 198-201. ISBN 80-214-1885-0.

@inproceedings{383836,
   author = {Legut, Dominik and Friák, Martin and Šob, Mojmír},
   address = {Brno, Česká republika},
   booktitle = {Proceedings of the International Conference Juniormat'01},
   keywords = {ab initio; spin-orbit coupling; displacive transformation path},
   language = {eng},
   location = {Brno, Česká republika},
   isbn = {80-214-1885-0},
   pages = {198-201},
   publisher = {Institute of Materials Engineering, Brno University of Technology, Brno 2001},
   title = {The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path},
   year = {2001}
}

TY  - CONF
ID  - 383836
AU  - Legut, Dominik - Friák, Martin - Šob, Mojmír
PY  - 2001
TI  - The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path
PB  - Institute of Materials Engineering, Brno University of Technology, Brno 2001
CY  - Brno, Česká republika
SN  - 8021418850
KW  - ab initio
KW  - spin-orbit coupling
KW  - displacive transformation path
N2  - Total energy calculations using full potential linearised augmented plane wave (FLAPW) method were performed along a trigonal displacive phase transformation path in tungsten and lead. In case of lead, we have found a significant influence of spin-orbit (SO) coupling on the total energy profile. Symmetry-dictated and other extrema of the total energy along the deformation path were analyzed. Total energy calculations show that all higher-energy cubic structures studied are locally unstable with respect to trigonal deformation. The elastic constants are calculated and compared with experimental data.
ER  -

LEGUT, Dominik; Martin FRIÁK a Mojmír ŠOB. The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path. In \textit{Proceedings of the International Conference Juniormat'01}. Brno, Česká republika: Institute of Materials Engineering, Brno University of Technology, Brno 2001, 2001, s.~198-201. ISBN~80-214-1885-0.

Přehled o publikaci