@article{d.psiachos20121,
author = {D. Psiachos and T. Hammerschmidt and R. Drautz},
title = {Abinitio study of the interaction of H with substitutional solute atoms in alphaFe: trends across the transitionmetal series},
journal = {Computational Materials Science},
volume = {65},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {235238},
OPTnote = {},
OPTkey = {iron; hydrogen; defect interaction; density functional theory},
DOI = {10.1016/j.commatsci.2012.06.020}
}
@inproceedings{t.hammerschmidt20121,
author = {T. Hammerschmidt and B. Seiser and M. Čák and R. Drautz and D. G. Pettifor},
title = {Structural stability of topologically closepacked phases: understanding experimental trends in terms of the electronic structure},
OPTbooktitle = {Superalloys 2012},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2012},
OPTpages = {135142},
OPTpublisher = {TMS (The Minerals, Metals and Materials Society)},
OPTnote = {},
OPTkey = {TCP phases; density functional theory; bond order potential; structure maps},
DOI = {}
}
@article{y.gao20121,
author = {Y. Gao and N. Zhou and F. Yang and Y. Cui and L. Kovarik and N. Hatcher and R. Noebe and M. J. Mills and Y. Wang},
title = {Pphase precipitation and its effect on martensitic transformation in (Ni,Pt)Ti shape memory alloys},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {15141527},
OPTnote = {},
OPTkey = {Coherent precipitate; elastic interaction; nucleation; aging effect; phasefield simulation},
DOI = {10.1016/j.actamat.2011.11.043}
}
@article{y.s.lin20121,
author = {Y. S. Lin and M. Čák and V. Paidar and V. Vitek},
title = {Why is the slip direction different in different B2 alloys?},
journal = {Acta Materialia},
volume = {60},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {881888},
OPTnote = {},
OPTkey = {B2 ordered alloys; slip direction; dislocations; \gammaSurface; elastic anisotropy},
DOI = {10.1016/j.actamat.2011.10.055}
}
@article{l.bjerg20121,
author = {L. Bjerg and G. Madsen and B. Iversen},
title = {Ab initio calculations of intrinsic point defects in ZnSb},
journal = {Chemistry of Materials},
volume = {24},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {2111−2116},
OPTnote = {},
OPTkey = {},
DOI = {10.1021/cm300642t}
}
@article{t.p.klaver20121,
author = {T. P. Klaver and G. Madsen and R. Drautz},
title = {A DFT study of formation energies of FeZnAl intermetallics and solutes},
journal = {Intermetallics},
volume = {31},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {137144},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.intermet.2012.06.017}
}
@article{n.hatcher20121,
author = {N. Hatcher and G. Madsen and R. Drautz},
title = {DFTbased tightbinding modeling of ironcarbon},
journal = {Physical Review B},
volume = {86},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {155115},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.86.155115}
}
@article{i.opahle20121,
author = {I. Opahle and G. Madsen and R. Drautz},
title = {High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides},
journal = {Physical Chemistry Chemical Physics},
volume = {14},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {16197–16202},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/c2cp41826f}
}
@inproceedings{b.seiser20121,
author = {B. Seiser and T. Hammerschmidt and R. Drautz and D. G. Pettifor},
title = {TCP phase stability in Nibased superalloys},
OPTbooktitle = {Proceedings of NATO STO MP AVT 187 'Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments.'},
OPTvolume = {},
OPTnumber = {},
OPTseries = {},
OPTmonth = {01},
OPTyear = {2012},
OPTpages = {},
OPTpublisher = {},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{y.du20121,
author = {Y. Du and J. Rogal and R. Drautz},
title = {Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study},
journal = {Physical Review B},
volume = {86},
OPTnumber = {},
OPTmonth = {01},
year = {2012},
OPTpages = {174110},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.86.174110}
}