Entel, Peter; Adeagbo, Waheed A.; Zayak, Alexey T.; Gruner, Markus Ernst:
Supercomputer Based ab initio Investigations of Martensitically Transforming Alloys
In: NIC Symposium 2006 (NIC Series; Vol. 32) / Münster, Gernot; Wolf, Dietrich; Kremer, Manfred (Hrsg.). - Jülich: John von Neumann Institute for Computing, 2006, S. 159 - 166
Buchaufsatz/Kapitel in Sammelwerk2006Physik
Titel:
Supercomputer Based ab initio Investigations of Martensitically Transforming Alloys
Autor(in):
Entel, PeterLSF; Adeagbo, Waheed A.; Zayak, Alexey T.; Gruner, Markus ErnstLSF
Erscheinungsjahr
2006
WWW URL
Erschienen in:
Titel:
NIC Symposium 2006 (NIC Series; Vol. 32)
Herausgeber(in):
Münster, Gernot; Wolf, DietrichLSF; Kremer, Manfred
Erscheinungsort
Jülich
Verlag
John von Neumann Institute for Computing
Erscheinungsjahr
2006
in:
S. 159 - 166
ISBN:

Abstract:

We give a short review of first-principles computational investigations carried out on the high-performance supercomputer facility JUMP at the Forschungszentrum Jülich. Within the framework of Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) we calculate force constants and phonon spectra of various Heusler alloys and Fe based Invar materials using the Vienna Ab Initio Simulation Package (VASP) and the Plane Wave Self-Consistent Field (PWSCF) method.