TY - JOUR
T1 - Ab initio calculation of point defect energies and atom migration profiles in varying surroundings in L12-ordered intermetallic compounds
AU - Vogtenhuber, Doris
AU - Houserova, Jana
AU - Wolf, Walter
AU - Podloucky, Raimund
AU - Pfeiler, Wolfgang
AU - Püschl, Wolfgang
N1 - Zeitschrift: Materials Research Society Symposium Proceedings
Coden: MRSPD
Affiliations: Institut für Materialphysik, University of Vienna, Strudlhofgasse 4, A-1090 Vienna, Austria; Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Zizkova 22, CZ-616 62 Brno, Czech Republic; Materials Design S.a.r.l, 44 av. F.-A. Bartholdy, F-72000 Le Mans, France; Institut für Physikalische Chemie, University of Vienna, Liechtensteinstrasse 22a, A-1090 Vienna, Austria
Adressen: Vogtenhuber, D.; Institut für Materialphysik; University of Vienna; Strudlhofgasse 4 A-1090 Vienna, Austria
Import aus Scopus: 2-s2.0-23844539974
22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter)
22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)
17.12.2007: Datenanforderung 2031 (Import Sachbearbeiter)
09.02.2010: Datenanforderung UNIVIS-DATEN-DAT.RA-2 (Import Sachbearbeiter)
Host publication data : Integrative and Interdisciplinary Aspects of Intermetallics,
MRS Proceedings Volume 842
PY - 2005
Y1 - 2005
N2 - Formation energies of antisite defects and vacancies were derived for the L12-ordered intermetallics Ni3Al, Ni3Ga, Pt3Ga, and Pt3In by a supercell ab initio approach. A thermodynamic treatment of point-like defects was then used for the calculation of temperature-dependent defect properties. Energy profiles for atom jumps in Ni3Al in systematically varied atomic neighborhoods were calculated by statically displacing the jumping atom or by using a nudged elastic band method. It is discussed how a kinetic Monte-Carlo model can be modified so that the jump barrier height reflects the strongest neighborhood influences. © 2005 Materials Research Society.
AB - Formation energies of antisite defects and vacancies were derived for the L12-ordered intermetallics Ni3Al, Ni3Ga, Pt3Ga, and Pt3In by a supercell ab initio approach. A thermodynamic treatment of point-like defects was then used for the calculation of temperature-dependent defect properties. Energy profiles for atom jumps in Ni3Al in systematically varied atomic neighborhoods were calculated by statically displacing the jumping atom or by using a nudged elastic band method. It is discussed how a kinetic Monte-Carlo model can be modified so that the jump barrier height reflects the strongest neighborhood influences. © 2005 Materials Research Society.
U2 - 10.1557/PROC-842-S5.28
DO - 10.1557/PROC-842-S5.28
M3 - Meeting abstract/Conference paper
SN - 0272-9172
VL - 842
SP - 541
EP - 546
JO - Materials Research Society Symposium Proceedings
JF - Materials Research Society Symposium Proceedings
M1 - S5.28
T2 - 2004 MRS Fall Meeting
Y2 - 29 November 2004 through 1 December 2004
ER -