TY  - JOUR
AU  - Zeller, Rudolf
TI  - Large scale supercell calculations for forces around substitutional defects in NiTi
JO  - Physica status solidi / B
VL  - 251
IS  - 10
SN  - 0370-1972
CY  - Weinheim
PB  - Wiley-VCH
M1  - FZJ-2015-03741
SP  - 2048 - 2054
PY  - 2014
AB  - Density functional calculations are used to investigate the interatomic forces that arise if Ti atoms are substituted by Ni or Cu defect atoms. For the experimentally found monoclinic B19’ ground state structure, these forces are calculated for the unrelaxed atomic positions by the Korringa–Kohn–Rostoker Green-function method. The force field in the vicinity of the defects is markedly different in 32- and 256-atom supercells while it is nearly the same in 256- and 2048-atom supercells. This difference is explained by symmetry arguments and discussed as a possible explanation for the concentration dependent transition from the high-temperature B2 phase to low temperature B19’ or strain glass phases.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000344360000011
DO  - DOI:10.1002/pssb.201350406
UR  - https://juser.fz-juelich.de/record/201446
ER  -