@article{m.palumbo20141,
author = {M. Palumbo and S. G. Fries and T. Hammerschmidt and T. Abe and J. C. Crivello and A. A. H. Breidi and J. M. Joubert and R. Drautz},
title = {Firstprinciplesbased phase diagrams and thermodynamic properties of TCP phases in ReX systems (X = Ta, V, W) },
journal = {Computational Materials Science},
volume = {81},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {433445},
OPTnote = {},
OPTkey = {firstprinciples; phase diagrams; tcp phases; Nibase alloys},
DOI = {10.1016/j.commatsci.2013.08.051}
}
@article{j.drain20141,
author = {J. Drain and R. Drautz and D. G. Pettifor},
title = {Magnetic analytic bondorder potential for modeling the different phases of Mn at zero Kelvin},
journal = {Physical Review B},
volume = {89},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {134102},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{t.hammerschmidt20141,
author = {T. Hammerschmidt and I.A. Abrikosov and D. Alfe and S. G. Fries and L. Höglund and M.H.G. Jacobs and J. Koßmann and X.-G. Lu and G. Paul},
title = {Including the effects of pressure and stress in thermodynamic functions},
journal = {Physica Status Solidi B},
volume = {251},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {8196},
OPTnote = {},
OPTkey = {CALPHAD; density functional theory; elastic constants; pressure; strain},
DOI = {10.1002/pssb.201350156}
}
@article{u.tutsch20141,
author = {U. Tutsch and B. Wolf and S. Wessel and L. Postulka and Y. Tsui and H.O. Jeschke and I. Opahle and T. Saha-Dasgupta and R. Valenti and A. Bruhl and K. Removic-Langer and T. Kretz and H.-W. Lerner and M. Wagner and M. Lang},
title = {Evidence of a fieldinduced BerezinskiiKosterlitzThouless scenario in a twodimensional spindimer system},
journal = {Nature Communications},
volume = {5},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {5169},
OPTnote = {},
OPTkey = {},
DOI = {10.1038/ncomms6169}
}
@article{j.rogal20141,
author = {J. Rogal and S. V. Divinski and M. Finnis and A. Glensk and J. Neugebauer and J. H. Perepezko and S. Schuwalow and M. Sluiter and B. Sundman},
title = {Perspectives on point defect thermodynamics},
journal = {Physica Status Solidi B},
volume = {251},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {97129},
OPTnote = {},
OPTkey = {CALPHAD; defects; vacancies},
DOI = {10.1002/pssb.201350155}
}
@article{g.dennler20141,
author = {G. Dennler and R. Chmielowski and S. Jacob and F. Capet and P. Roussel and S. Zastrow and K. Nielsch and I. Opahle and G. Madsen},
title = {Are binary copper sulfides/selenides really new and promising thermoelectric materials?},
journal = {Advanced Energy Materials},
volume = {4},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {1301581},
OPTnote = {},
OPTkey = {},
DOI = {10.1002/aenm.201301581}
}
@article{t.wang20141,
author = {T. Wang and G. Madsen and A. Hartmaier},
title = {Atomistic study of the influence of lattice defects on the thermal conductivity of silicon},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {035011},
OPTnote = {},
OPTkey = {hermal conductivity, density of state, Fourier transformation, defects, relaxation time},
DOI = {10.1088/09650393/22/3/035011}
}
@article{c.bera20141,
author = {C. Bera and S. Jacob and I. Opahle and N. S. H. Gunda and R. Chmielowski and G. Dennler and G. Madsen},
title = {Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material},
journal = {Physical Chemistry Chemical Physics},
volume = {16},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {1989419899},
OPTnote = {},
OPTkey = {},
DOI = {10.1039/c4cp02871f}
}
@article{y.zhou20141,
author = {Y. Zhou and Z. Yang and T. Wang and Q. Liu and Z. Lu},
title = {Crack propagation behaviours at Cu/SiC interface by molecular dynamics simulation},
journal = {Computational Materials Science},
volume = {82},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {1725},
OPTnote = {},
OPTkey = {},
DOI = {10.1016/j.commatsci.2013.09.029}
}
@article{r.stern20141,
author = {R. Stern and F. Effenberger and H. Fichtner and T. Schäfer},
title = {The spacefractional diffusionadvection equation: analytical solutions and critical assessment of numerical solutions},
journal = {Fractional Calculus and Applied Analysis},
volume = {17},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {171190},
OPTnote = {},
OPTkey = {spacefractional diffusionadvection equation; anomalous diffusion; Riesz fractional derivative; series representation of analytical solutions; numerical approximations},
DOI = {10.2478/s1354001401619}
}
@article{m.ford20141,
author = {M. Ford and R. Drautz and T. Hammerschmidt and D. G. Pettifor},
title = {Convergence of an analytic bondorder potential for collinear magnetism in Fe},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {034005},
OPTnote = {},
OPTkey = {bondorder potentials; magnetism},
DOI = {10.1088/09650393/22/3/034005}
}
@article{p.xiao20141,
author = {P. Xiao and D. Sheppard and J. Rogal and G. Henkelman},
title = {Solidstate dimer method for calculating solidsolid phase transitions},
journal = {The Journal of Chemical Physics},
volume = {140},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {174104},
OPTnote = {},
OPTkey = {},
DOI = {10.1063/1.4873437}
}
@article{r.darvishikamachali20141,
author = {R. Darvishi Kamachali and E. Borukhovich and N. Hatcher and I. Steinbach},
title = {DFTsupported phasefield study on the effect of mechanically driven fluxes in Ni$_4$Ti$_3$ precipitation},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {034003},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/22/3/034003}
}
@article{s.schuwalow20141,
author = {S. Schuwalow and J. Rogal and R. Drautz},
title = {Vacancy mobility and interaction with transition metal solutes in Ni},
journal = {Journal of Physics: Condensed Matter},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {485014},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/26/48/485014}
}
@article{m.\v{C}\'{a}k20141,
author = {M. Čák and T. Hammerschmidt and J. Rogal and V. Vitek and R. Drautz},
title = {Analytic bondorder potentials for the bcc refractory metals Nb, Ta, Mo and W},
journal = {Journal of Physics: Condensed Matter},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {195501},
OPTnote = {},
OPTkey = {bond order potentials; refractory materials},
DOI = {10.1088/09538984/26/19/195501}
}
@MasterThesis{n.s.h.gunda20141,
author = {N. S. H. Gunda},
title = {Coarse grained lattice dynamics using compressive sensing},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, AMS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{r.drautz20141,
author = {R. Drautz and I. Steinbach},
title = {Applications of scalebridging to computational materials design},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {22},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {030201},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09650393/22/3/030201}
}
@PhDThesis{t.schablitzki20141,
OPTauthor = {T. Schablitzki},
title = {Atomistic study of kinetic processes of solidstate phase transformation in FeCr with topological fingerprints},
OPTmonth = {01},
year = {2014},
school = {RuhrUniversit\"at Bochum, ICAMS, AMS, Bochum, Germany},
OPTnote = {},
OPTkey = {},
DOI = {}
}
@article{l.bjerg20141,
author = {L. Bjerg and B. B. Iversen and G. Madsen},
title = {Modeling the thermal conductivity of the zinc antimonides ZnSb and Zn$_4$Sb$_3$},
journal = {Physical Review B},
volume = {89},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {024304},
OPTnote = {},
OPTkey = {},
DOI = {10.1103/PhysRevB.89.024304}
}
@article{n.hatcher20141,
author = {N. Hatcher and G. Madsen and R. Drautz},
title = {Parameterized electronic description of carbon cohesion in iron grain boundaries},
journal = {Journal of Physics: Condensed Matter},
volume = {26},
OPTnumber = {},
OPTmonth = {01},
year = {2014},
OPTpages = {145502},
OPTnote = {},
OPTkey = {},
DOI = {10.1088/09538984/26/14/145502}
}