Publikationen Materialmodellierung

Projekt-Abschlussberichte

Berechnungen katalytisch relevanter Eigenschaften atomarer Defekte in Perowskit-Anodenmaterialien für Festoxid-Elektrolysezellen
Teilvorhaben 10: P2X - Erforschung, Validierung und Implementierung von "Power-to-X" Konzepten
Abschlussbericht (2020)
Mutter, D.; Urban, D. F.; Elsässer, C.
Fördermittelgeber: Bundesministerium für Bildung und Forschung BMBF
Förderkennzeichen: 03SFK210
Projektlaufzeit: 01.09.2016 bis 31.08.2019
Link

NEXT – Neue Supermagnete exzellent in Leistung und RE-Effizienz
Abschlussbericht (2018)
Krugel, G.; Lehner, A.; Urban, D.; Elsässer, C.; Goll, D.; Löffler, R.; Schneider, G.
Fördermittelgeber: Ministerium für Wirtschaft, Arbeit und Wohnungsbau Baden-Württemberg
Förderkennzeichen: AZ:019-055034/AJ
Projektlaufzeit: 17.08.2015 bis 30. 06.2018
Link

Verbundprojekt: Thermische Ermüdung in Kraftwerkkomponenten
Teilprojekt: Lebensdauerbewertung mit atomistischen und schädigungsmechanischen Werkstoffmodellen
Abschlussbericht (2014)
Fingerhuth, J.; Eckmann, S.; Elsässer, C.; Mrovec, M.; Varfolomeev, I.; Moroz, S.; Siegele, D.
Fördermittelgeber: Bundesministerium für Bildung und Forschung BMBF
Förderkennzeichen: 02NUK009C
Projektlaufzeit: 01.05.2009 bis 31.12.2012
Link

Veröffentlichungen

2023

Gebhardt, J.; Elsässer, C., DFT with corrections for an efficient and accurate description of strong electron correlations in NiO, Journal of Physics: Condensed Matter 35/20 (2023) Art. 205901, 10 Seiten Link

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2022

Gebhardt, J.; Elsässer, C., The electronic structure of Cs2AgBiBr6 at room temperature, Physica Status Solidi B 259/8 (2022) Art. 2200124, 9 Seiten Link

Gebhardt, J.; Urban, D. F., Influence of impurity atoms on hydrogen diffusion into Ruthenium, The Journal of Physical Chemistry C 126/46 (2022) 19895–19903 Link

Ghassemizadeh, R.; Körner, W.; Urban, D. F.; Elsässer, C., Stability and electronic structure of NV centers at dislocation cores in diamond, Physical Review B 106/17 (2022) Art. 174111, 10 Seiten Link

Körner, W.; Ghassemizadeh, R.; Urban, D.F.; Elsässer, C., Influence of (N,H)-terminated surfaces on stability, hyperfine structure, and zero-field splitting of NV centers in diamond, Physical Review B 105/8 (2022) Art. 085305, 10 Seiten Link

Rez, P. ; Boland, T.; Elsässer, C.; Singh, A.,  Localized phonon densities of states at grain boundaries in silicon, Microscopy and Microanalysis 28/3 (2022) 672–679 Link

Tao, C.; Mutter, D.; Urban, D. F.; Elsässer, C., Electrostatic treatment of charged interfaces in classical atomistic simulations, Modelling and Simulation in Materials Science and Engineering MSMSE 30/5 (2022) Art. 055004, 19 Seiten Link

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2021

Ambacher, O.; Christian, B.; Feil, N.; Urban, D. F.; Elsässer, C.; Prescher, M.; Kirste, L., Wurtzite ScAlN, InAlN and GaAlN crystals, a comparison of structural, elastic, dielectric, and piezoelectric properties, Journal of Applied Physics 130/4 (2021) 045102 1-19 Link

Gebhardt, J.; Wei, W.; Elsässer, C., Efficient modeling workflow for accurate electronic structures of hybrid perovskites, The Journal of Physical Chemistry C 125/34 (2021) 18597–18603 Link

Körner, W.; Urban, D. F.; Elsässer, C., Influence of extended defects on the formation energy, hyperfine structure, and zero-field splitting of NV centers in diamond, Physical Review B 103/8 (2021) 085305 1-8 Link

Mutter, D.; Schierholz, R.; Urban, D.F.; Heuer, S. A.; Ohlerth, T.; Kungl, H.; Elsässer, C.; Eichel, R.-A., Defects and phase Formation in non-stoichiometric LaFeO3: a combined theoretical and experimental study, Chemistry of Materials 33/24 (2021) 9473-9485 Link

Mutter, D.; Urban, D. F.; Elsässer, M., First-principles calculations of phase stability, electronic structure, and defect properties of perovskites for SOFC/SOEC electrodes, High Performance Computing in Science and Engineering HLRS 2019 - Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2019; Nagel W. E., Kröner D. H., Resch M. M. (Eds.); Springer International Publishing, Cham (2021) 143-154 Link

Pfalzgraf, D.; Mutter, D.; Urban, D. F., Atomistic analysis of Li migration in Li_1+xAl_xTi_2-x(PO₄)₃ (LATP) solid electrolytes, Solid State Ionics 359 (2021) Art. 115521, 7 Seiten Link

Tao, C.; Mutter, D.; Urban, D. F.; Elsässer, C., Atomistic calculations of charged point defects at grain boundaries in SrTiO₃, Physical Review B 104/5 (2021) 054114 1-13 Link

Urban, D. F.; Ambacher, O.; Elsässer, C., First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N, Physical Review B 103/11 (2021) 115204 1-13 Link

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2019-2020

Colonna, F.; Kühnhold-Pospischil, S.; Elsässer, C., A density functional theory study on the passivation mechanisms of hydrogenated Si/Al2O3 interfaces, Journal of Applied Physics 127/3 (2020) 035301 1-11 Link

Mutter, D.; Urban, D. F.; Elsässer, C., Determination of formation energies and phase diagrams of transition metal oxides with DFT+U, Materials 13/19 (2020) Art. 4303; 21 Seiten Link

Feil, N.M.; Kurz, N.; Urban, D.F.; Altayara, A., Christian, B.; Ding, A.; Zukauskaite, A.; Ambacher, O.; Finite element analysis of SAW propagation characteristics in c-plane (0001) and a-plane (11-20) AlScN thin films, in Proc. of IEEE International Ultrasonics Symposium IUS 2019; Cochran, S. (Ed.) Institute of Electrical and Electronics Engineers IEEE, Piscataway, NJ, USA (2019) 2588-2591 Link

Krugel, G.; Körner, W.; Urban, D.F.; Gutfleisch, O.; Elsässer, C., High-throughput screening of rare-earth-lean intermetallic 1-13-X compounds for good hard-magnetic properties, Metals 9/10 (2019) 1096 1-13 Link

Kurz, N.; Ding, A.; Urban, F.D.; Lu, Y.; Kirste, L.; Feil, N.M.; Žukauskaitė, A.; Ambacher, O., Experimental determination of the electroacoustic properties of thin film AlScN using surface acoustic wave resonators, Journal of Applied Physics 126/7 (2019) 075106 1-10 Link

Lechermann, F.; Körner, W.; Urban, D. F.; Elsässer, C., Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory, Physical Review B 100/11 (2019) 115125 1-9 Link

Mutter, D.; Urban, D.F.; Elsässer C., Computational analysis of compositionstructure-property-relationships in NZP-type materials for Li-ion batteries, Journal of Applied Physics 125/21 (2019) 215115 1-10 Link

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2018

Butala, M.M.; Doan-Nguyen, V.V.T.; Lehner, A.J.; Göbel, C.; Lumley, M.A.; Arnon, S.; Wiaderek,K.M.; Borkiewicz, O.J.; Chapman, K.W.; Chupas, P.J.; Balasubramanian, M.; Seshadri, R., Operando studies reveal structural evolution with electrochemical cycling in Li−CoS2, The Journal of Physical Chemistry C 122/43 (2018) 24559-24569; Link

Guillon, O.; Elsässer, C.; Gutfleisch, O.; Janek, J.; Korte-Kerzel, S.; Raabe, D.; Volkert, C.A.; Manipulation of matter by electric and magnetic fields: Toward novel synthesis and processing routes of inorganic materials, materialstoday 21/5 (2018) 527-536 Link

Körner, W.; Krugel, G.; Urban D.F.; Elsässer, C.; Screening of rare-earth-lean intermetallic 1-11 and 1-11-X compounds of YNi₉In₂-type for hard-magnetic applications, Scripta Materialia 154 (2018) 295-299 Link

Möller, J.J.; Bitzek, E.; Janisch, R.; Ul Hassan, H.; Hartmaier, A., Fracture ab initio: A force-based scaling law for atomistically informed continuum models, Journal of Materials Research 33/22 (2018) 3750-3761 Link

Möller, J.J.; Körner, W.; Krugel, G.; Urban, D.F.; Elsässer, C.; Compositional optimization of hard-magnetic phases with machine-learning models, Acta Materialia 153 (2018) 53-61 Link

Möller, J.J.; Mrovec, M.; Bleskov, I.; Neugebauer, J.; Hammerschmidt, T.; Drautz, R.; Elsässer, C.; Hickel, T.; Bitzek, E., {110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials, Physical Review Materials 2/9 (2018) 093606 1-16 Link

Urban, D., High-temperature operation of the components and constructions made from newly developed chromium steels, Chernye Metally 7 (2018) 67-68 Link

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2017

Butcher, T.A.; Körner, W.; Krugel, G.; Elsässer, C.; Dependence of magnetisation and magnetocrystalline anisotropy on site distribution of alloying elements in RE-TM phases with ThMn12 structure; Journal of Magnetism and Magnetic Materials 441 (2017) 1-5 Link

Colonna, F.; Elsässer, C.; First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN; RSC Advances 7/60 (2017) 37852-37857 Link

Fabini, D.H.; Labram, J.G.; Lehner, A.J.; Bechtel, J.S.; Evans, H.A.; Van Der Ven, A.; Wudl, F.; Chabinyc, M.L.; Seshadri, R.; Main-group halide semiconductors derived from perovskite: distinguishing chemical, structural, and electronic aspects; Inorganic Chemistry 56/1 (2017) 11-25 Link

Lüthi, B.; Ventelon, L.; Elsässer, C.; Rodney, D.; Willaime, F.; First principles investigation of carbonscrew dislocation interactions in bodycentered cubic metals; Modelling and Simulation in Materials Science and Engineering MSMSE 25/8 (2017) 084001 1-14 Link

Mutter, D.; Lang, B.; Ziebarth, B.; Urban, D.; Elsässer, C.; Computational analysis of Li diffusion in NZP-type materials by atomistic simulation and compositional screening; High Performance Computing in Science and Engineering 2016 - Transactions of the High Performance Computing Center HLRS 2016; Nagel, W.E.; Körner, D.H.; Resch, M.M. (Eds.); Springer International Publishing AG, Cham, Schweiz (2017) 177-187 Link

Mutter, D.; Urban, D.; Elsässer, C.; Systematic search for lithium ion conducting compounds by screening of compositions combined with atomistic simulation; MRS Advances 2/9 (2017) 483-489 Link

Rucavado, E.; Jeangros, Q.; Urban, D.F.; Holovsky, J.; Remes, Z.; Duchamp, M.; Landucci, F.; Dunin-Borkowski, R.E.; Körner, W.; Elsässer C.; Hessler-Wyser, A.; Morales-Masis, M.; Ballif, C.; Enhancing the optoelectronic properties of amorphous zinc tin oxide by subgap defect passivation: A theoretical and experimental demonstration; Physical Review B 95/24 (2017) 245204 1-10 Link

Urban, D.F.; Elsässer, C.; Atomic defects an dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, Ta investigated with density functional theory; Physical Review B 96/10 (2017) 104107 1-10 Link

Vitek, V.; Lin, Y.-S.; Mrovec, M.; Development of bond-order potentials for BCC transition metals; Solid State Phenomena 258 (2017) 3-10 Link

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2016

Bedoya-Martínez, O.N.; Hashibon, A.; Elsässer, C.; Influence of point defects on the phonon thermal conductivity and phonon density of states of Bi2Te3; Physica Status Solidi A 213/3 (2016) 684–693 Link

Di Stefano, D.; Nazarov, R.; Hickel, T.; Neugebauer, J.; Mrovec, M.; Elsässer, C.; First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe; Physical Review B 93/18 (2016) 184108 1-14 Link

Körner, W.; Krugel, G.; Elsässer, C.; Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content; Scientific Reports 6 (2016) 24686 1-9 Link

Kozinsky, B.; Akhade, S.A.; Hirel, P.; Hashibon, A.; Elsässer, C.; Mehta, P.; Logeat, A.; Eisele, U.; Effects of sublattice symmetry and frustration on ionic transport in garnet solid electrolytes; Physical Review Letters 116/5 (2016) 055901 1-5 Link

Olsson, P.A.T.; Mrovec, M.; Kroon, M.; First principles characterisation of brittle transgranular fracture of titanium hydrides; Acta Materialia 118 (2016) 362-373 Link

Othmani, Y.; Böhlke, T.; Lube, T.; Fellmeth, A.; Chlup, Z.; Colonna, F.; Hashibon, A.; Analysis of the effective thermoelastic properties and stress fields in silicon nitride based on EBSD data; Journal of the European Ceramic Society 36/5 (2016) 1109-1125 Link

Peranio, N.; Eibl, O.; Bäßler, S.; Nielsch, K.; Klobes, B.; Hermann, R.P.; Daniel, M.; Albrecht, M.; Görlitz, H.; Pacheco, V.; Bedoya-Martinez, N.; Hashibon, A.; Elsässer, C.; From thermoelectric bulk to nanomaterials: Current progress for Bi2Te3 and CoSb3; Physica Status Solidi A 213/3 (2016) 739-749 Link

Urban, D.; Körner, W.; Elsässer, C.; Mechanisms for p-type behavior of ZnO, Zn1−xMgxO, and related oxide semiconductors; Physical Review B 94/7 (2016) 075140 1-7 Link

Winzer, N.; Rott, O.; Thiessen, R.; Thomas, I.; Mraczek, K.; Höche, T.; Wright, L.; Mrovec, M.; Hydrogen diffusion and trapping in Ti-modified advanced high strength steels; Materials and Design 92 (2016) 450–461 Link

Yi-Shen, L.; Mrovec, M.; Vitek, V.; Bond-order potential for magnetic body-centered-cubic iron and its transferability; Physical Review B 93/21 (2016) 214107 1-11 Link

Yi-Shen, L.; Mrovec, M.; Vitek, V.; Importance of inclusion of the effect of s electrons into bond-order potentials for transition bcc metals with d-band mediated bonding; Modelling and Simulation in Materials Science and Engineering MSMSE 24/8 (2016) 085001 1-22 Link

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2015

Di Stefano, D.; Mrovec, M.; Elsässer, C.; First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel; Acta Materialia 98 (2015) 306-312 Link

Di Stefano, D.; Mrovec, M.; Elsässer, C.; First-principles investigation of quantum mechanical effects on the diffusion of hydrogen in iron and nickel; Physical Review B 92/22 (2015) 224301 1-12 Link

Gehrmann, J.; Pettifor, D.G.; Kolmogorov, A.N.; Reese, M.; Mrovec, M.; Elsässer, C.; Drautz, R.; Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems; Physical Review B 91/5 (2015) 054109 1-18 Link

Hashibon, A.; Elsässer, C.; Density-functional theory study of point defects in Bi2Te3, in Thermoelectric Bi2Te3 Nanomaterials; Eibl, O.; Nielsch, K.; Peranio, N.; Völklei, F. (Eds.); Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim (2015) 167-186 Link

Hirel, P.; Mark, A.F.; Castillo-Rodriguez, M.; Sigle, W.; Mrovec, M.; Elsässer, C.; Theoretical and experimental study of the core structure and mobility of dislocations and their influence on the ferroelectric polarization in perovskite KNbO3; Physical Review B 92/21 (2015) 214101 1-12 Link

Körner, W.; Urban, D.F.; Elsässer, C.; Generic origin of subgap states in transparent amorphous semiconductor oxides illustrated for the cases of In–Zn–O and In–Sn–O; Physica Status Solidi A 212/7 (2015) 1476-1481 Link

Lang, B.; Ziebarth, B.; Elsässer,C.; Lithium ion conduction in LiTi2(PO4)3 and related compounds based on the NASICON structure: A first-principles study; Chemistry of Materials 27/14 (2015) 5040-5048 Link

Shimada, T.; Wang, J.; Araki, Y.; Mrovec, M.; Elsässer, C.; Kitamura, T.; Multiferroic vacancies at ferroelectric PbTiO3 surfaces; Physical Review Letters 115/10 (2015) 107202 1-5 Link

Seif, D.; Po, G.; Mrovec, M.; Lazar, M.; Elsässer, C.; Gumbsch, P.; Atomistically enabled nonsingular anisotropic elastic representation of near-core dislocation stress fields in α-iron; Physical Review B 91/18 (2015) 184102 1-11 Link

Weygand, D.; Mrovec, M.; Hochrainer, T.; Gumbsch, P.; Multiscale simulation of plasticity in bcc metals; Annual Reviews of Material Research 45 (2015) 369-390 Link

Ziebarth, B.; Mrovec, M.; Elsässer, C.; Gumbsch, P.; Influence of dislocation strain fields on the diffusion of interstitial iron impurities in silicon; Physical Review B 92/11 (2015) 115309 1-11 Link

Ziebarth, B.; Mrovec, M.; Elsässer, C.; Gumbsch, P.; Interstitial iron impurities at grain boundaries in silicon: A first-principles study; Physical Review B 91/3 (2015) 035309 1-7 Link

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2014

Körner, W.; Elsässer, C.; Density-functional theory study of stability and subgap states of crystalline and amorphous Zn-Sn-O; Thin Solid Films 555 (2014) 81-86 Link

Körner, W.; Urban, D.F.; Ramo D.M.; Bristowe, P.D.; Elsässer, C.; Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals; Physical Review B 90/19 (2014) 195142 1-8 Link

Lin, Y.-S.; Mrovec, M; Vitek, V.; A new method for development of bond-order potentials for transition bcc metals; Modelling and Simulation in Materials Science and Engineering MSMSE 22/3 (2014) 034002 1-22 Link

Shimada, T.; Wang, J.; Ueda, T.; Uratani, Y.; Arisue, K.; Mrovec, M.; Elsässer, C.; Kitamura, T.; Multiferroic grain boundaries in oxygen-deficient ferroelectric lead titanate; NANO Letters 15/1 (2014) 27-33 Link

Seif, D.; Ghoniem, N.M.; A stochastic differential equations approach for the description of helium bubble size distributions in irradiated metals; Journal of Nuclear Materials 455/1-3 (2014) 516-521 Link

Winzer, N.; Mrovec, M.; Multiscale approaches to hydrogen-assisted degradation of metals; JOM. The journal of the Minerals, Metals & Materials Society 66/8 (2014) 1366-1367 Link

Ziebarth, B.; Klinsmann, M.; Eckl, T.; Elsässer, C.; Lithium diffusion in the spinel phase Li4Ti5O12 and in the rocksalt phase Li7Ti5O12 of lithium titante from first principles; Physical Review B 89/17 (2014) 174301 1-7 Link

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2012-2013

Chen, Z.M.; Mrovec, M.; Gumbsch, P.; Atomistic aspects of ½<111> screw dislocation behavior in α-iron and the derivation of microscopic yield criterion; Modelling and Simulation in Materials Science and Engineering 21/5 (2013) 055023 1-18 Link

Colonna, F.; Fasolino, A.; Meijer, E.J.; Graphitization of single-wall nanotube bundles at extreme conditions: Collapse or coalescence route; Physical Review B 88/16 (2013) 165416 1-5 Link

Drebov, N.; Martinez-Limia, A.; Kunz, L.; Gola, A.; Shigematsu, T.; Eckl, T.; Gumbsch, P.; Elsässer C.; Ab initio screening methodology applied to the search for new permanent magnetic materials; New Journal of Physics 15 (2013) 125023 1-24 Link

Drebov, N.; Tyutyulkov, N.; Dietz, F.; Magnetic properties of langmuir-blodgett (LB) films. A theoretical study. III. LB films consisting of different types of stable pi‑monoradicals; Langmuir 29/3 (2013) 873-880 Link

Eichel, R.-A.; Erünal, E.; Jakes, P.; Körbel, S.; Elsässer, C.; Kungl, H.; Acker, J.; Hoffmann, M.J.; Interactions of defect complexes and domain walls in CuO-doped ferroelectric (K, Na) NbO3; Applied Physics Letters 102/24 (2013) 242908 1-5 Link

Körbel, S.; Elsässer, C.; Alignment of ferroelectric polarization and defect complexes in copper-doped potassium niobate; Physical Review B 88/21 (2013) 214114 1-13 Link

Körner, W.; Elsässer, C.; Eigenschaften amorpher transparenter leitfähiger Oxide (a-TCOs); Vakuum in Forschung und Praxis 25/3 (2013) 32-37 Link

Körner, W.; Urban, D.F.; Elsässer, C.; Origin of subgap states in amorphous In-Ga-Zn-O; Journal of Applied Physics (IAP) 114/16 (2013) 163704 1-6 Link

Lenz, L.; Urban, D.; Bercioux, D.; Rashba spin-orbit interaction in graphene armchair nanoribbons; The European Physical Journal B 86/12 (2013) 502-510 Link

Paxton, A.T.; Elsässer, C.; Analysis of a carbon dimer bound to a vacancy in iron using density functional theory and a tight binding model; Physical Review B 87/22 (2013) 224110-224120 Link

Schulze, M.; Bercioux, D.; Urban, D.F.; Adiabatic pumping in the quasi-one-dimensional triangle lattice; Physical Review B 87/2 (2013) 024301 1-6 Link

Aabdin, Z.; Peranio, N.; Eibl, O.; Töllner, W.; Nielsch, K.; Bessas, D.; Hermann, R.P.; Winkler, M.; König, J.; Böttner, H.; Pacheco, V.; Schmidt, J.; Hashibon, A.; Elsässer, C.; Nanostructure, excitations, and thermoelectric properties of Bi2Te3-based nanomaterials; Journal of Electronic Marterials 41/6 (2012) 1792-1798 Link

Albina, J.-M.; Elsässer, C.; Weissmüller, J.; Gumbsch, P.; Umeno, Y.; Ab initio investigation of surface stress response to charging of transition and noble metals; Physical Review B 85/12 (2012) 125118 1-5 Link

Körner W.; Gumbsch, P.; Elsässer, C.; Analysis of electronic subgap states in amorphous semiconductor oxides based on the example of Zn-Sn-O systems; Physical Review B 86/16 (2012) 1652 1-5 Link

Pastewka, L.; Mrovec, M.; Moseler, M.; Gumbsch, P.; Bond order potentials for fracture, wear, and plasticity; MRS Bulletin 37/5 (2012) 493-503 Link

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2011

Atrash, F.; Hashibon, A.; Gumbsch, P.; Sherman, D.; Phonon emission induced dynamic fracture phenomena; Physical Review Letters 106/8 (2011) 085502 1-4 Link

Chen, Z.M.; Mrovec, M.; Gumbsch, P.; Dislocation-vacancy interactions in tungsten; Modelling and Simulation in Materials Science and Engineering 19/7 (2011) 074002 1-14 Link

Erünal, E.; Jakes, P.; Körbel, S.; Acker, J.; Kungl, H.; Elsässer, C.; Hoffmann, M.J.; Eichel, R.-A.; CuO-doped NaNbO(3) antiferroelectrics: Impact of aliovalent doping and nonstoichiometry on the defect structure and formation of secondary phases; Physical Review B 84/18 (2011) 184113 1-11 Link

Hashibon, A.; Elsässer, C.; First-principles density functional theory study of native point defects in Bi(2) Te(3); Physical Review B 84/14 (2011) 144117 1-9 Link

Jin, Z. H.; Dunham, S. T.; Gleiter, H.; Hahn, H.; Gumbsch, P.; A universal scaling of planar fault energy barriers in face-centered cubic metals; Scripta Materialia 64/7 (2011) 605-608 Link

Kauffmann, Y.; Oh, S.H.; Koch, C.T.; Hashibon, A.; Scheu, C.; Rühle, M.; Kaplan, W.D.; Quantitative analysis of layering and in-plane structural ordering at an alumina-aluminum solid-liquid interface; Acta Materialia 59/ 11 (2011) 4378-4386 Link

Körbel, S.; Elsässer, C.; Ab initio and atomistic study of ferroelectricity in copper-doped potassium niobate; Physical Review B 84/1 (2011) 14109 1-8 Link

Körbel, S.; Elsässer, C.; Cu substitutionals and defect complexes in the lead-free ferroelectric knn; High Performance Computing in Science and Engineering '10, Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2010; Nagel, W.E.; Kröner, D.B.; Resch, M.M. (Hrsg.); Springer Berlin, Heidelberg (2011) 181-188 Link

Körner, W.; Bristowe, P.D.; Elsässer, C.; Density functional theory study of stoichiometric and nonstoichiometric, ZnO grain boundaries; Physical Review B 84/20 (2011) 045305 1-6 Link

Körner, W.; Elsässer, C.; Density functional theory study of dopants in polycrystalline TiO2; Physical Review B 83/20 (2011) 205315 1-11 Link

Körner, W.; Elsässer, C.; Density functional theory study for polycrystalline ZnO doped with Si or NbM; Physical Review B 83/20 (2011) 205306 1-6 Link

Margine, E.R.; Kolmogorov, A.N.; Reese, M.; Mrovec, M.; Elsässer, C.; Meyer, B.; Drautz, R.; Pettifor, D.G.; Development of orthogonal tight-binding models for Ti-C and Ti-N systems; Physical Review B 84/15 (2011) 155120 1-10 Link

Marton, P.; Elsässer, C.; Switching of a substitutional-iron/oxygen-vacancy defect complex in ferroelectric PbTiO3 from first principles; Physical Review 83/2 (2011) 020106 1-4 Link

Marton, P.; Elsässer, C.; First-principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr0.50Ti0.50)O(3); Physica Status Solidi B 248/10 (2011) 2222-2228 Link

Marton, P.; Shimada, T.; Kitamura, T.; Elsässer, C.; First-principles study of the interplay between grain boundaries and domain walls in ferroelectric PbTiO3; Physical Review B 83/6 (2011) 064110 1-8 Link Link

Mrovec, M.; Elsässer, C.; Gumbsch, P.; Atomistic simulations of lattice defects in tungsten; International Journal of Refractory Metals and Hard Materials 28/6 (2010) 698-702 Link

Mrovec, M.; Nguyen-Manh, D.; Elsässer, C.; Gumbsch, P.; Magnetic bond-order potential for iron; Physical Review Letters 10/24 (2011) 246402 1-4 Link

Paxton, A.T.; Elsässer, C.; Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models; Physical Review B 82/23 (2010) 235125 1-15 Link

Shimada, T.; Wang, X.; Tomoda, S.; Marton, P.; Elsässer, C.; Kitamura, T.; Coexistence of rectilinear and vortex polarizations at twist boundaries in ferroelectric PbTiO(3) from first principles; Physical Review 83/9 (2011) 094121 1-9 Link

Ulrich, C.M.; Hashibon, A.; Svoboda, J.; Elsässer, C.; Helm, D.; Riedel, H.; Diffusion kinetics in aluminium-gold bond contacts from first-principles density functional calculations; Acta Materialia 59/20 (2011) 7634-7644 Link

Urban, A.; Reese, M.; Mrovec, M.; Elsässer, C.; Meyer, B.; Parameterization of tight-binding models from density functional theory calculations; Physical Review B 84/15 (2011) 155119 1-11 Link

Völker, B.; Marton, P.; Elsässer, C.; Kamlah, M.; Multiscale modeling for ferroelectric materials: A transition from the atomic level to phase-field modeling; Continuum Mechanics and Thermodynamics 23/5 (2011) 435-451 Link

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2010

Erünal, E.; Eichel, R.-A.; Körbel, S.; Elsässer, C.; Acker, J.; Kungl, H.; Hoffmann, H. J.; Defect structure of copper doped potassium niobate ceramics; Functional Materials Letters 3/1 (2010) 19-24 Link

Hashibon, A.; Elsässer, C.; Approaches to atomistic triple-line properties from first-principles; Scripta Materialia 62/12 (2010) 939-944 Link

Hirel, P.; Marton, P.; Mrovec, M.; Elsässer, C.; Theoretical investigation of {110} generalized stacking faults and their relation to dislocation behavior in perovskite oxides; Acta Materialia 58/18 (2010) 6072-6079 Link

Kalivoda, E. M.; Mrovec, M.; Elsässer, C.; Electronic structure and transport properties of transition-metal/ SrTiO3(100) heterojunctions; in Proc. of 5th International Conference Multiscale Materials Modeling MMM 2010; Gumbsch, P.; Van der Giessen, E. (Hrsg.), Fraunhofer Verlag, Stuttgart (2010) 777-780 Link

Körbel, S.; Marton, P.; Elsässer, C.; Formation of vacancies and copper substitutionals in potassium sodium niobate under various processing conditions; Physical Review B 81/17 (2010) 174115 1-11 Link

Körner, W., Elsässer C.; First-principles density functional study of dopant elements at grain boundaries in ZnO; Physical Review B 81/81 (2010) 085324 1-12 Link

Moras, G.; Colombi Ciacchi, L.; Elsässer, C.; Gumbsch, P.; De Vita, A.; Atomically smooth stress-corrosion cleavage of a hydrogen-implanted crystal; Physical Review Letters 105/7 (2010) 075502 1-4 Link

Mrovec, M.; Elsässer, C.; Gumbsch, P.; Atomistic simulations of lattice defects in tungsten; International Journal of Refractory Metals and Hard Materials 28/6  (2010)  698–702 Link

Szyszka, B; Loebmann, P.; Georg, A.; May, C.; Elsässer C.; Development of new transparent conductors and device applications utilizing a multidisciplinary approach; Thin Solid Films 518/11 (2010) 3109-3114 Link

Szyszka, B.; Polenzky, C.; Loebmann, P.; Götzendörfer, S.; Elsässer, C.; Körner, W.; Pathways towards p-type oxide layers for optoelectronic applications; Advances in Science and Technology 75 (2010) 16-24 Link

Ulrich, C.M.; Hashibon, A.; Svoboda, J.; Elsässer, C.; Helm, D.; Riedel, H.; Diffusion kinetics in aluminium-gold bond contacts from first-principles density functional calculations; Acta Materialia 59/20 (2011) 7634-7644 Link

von Alfthan, S.; Benedek, N. A.; Chen, L.; Chua, A.; Cockayne, D.; Dudeck, K. J.; Elsässer, C.; Finnis, M. W.; Koch, C. T.; Rahmati, B.; Rühle, M.; Shih, S.-J.; Sutton, A. P.; The structure of grain boundaries in strontium titanate: theory, simulation and electron microscopy; Annual Reviews of Materials Research 40 (2010) 557-599 Link

Zimmermann, J.; Colombi Ciacchi, L.; Mechanisms of initial oxidation of the Co(0001) and Cr(110) surfaces; Journal of Physical Chemistry C 114/14 (2010) 6014-6023 Link

Zimmermann, J.; Colombi Ciacchi, L.; Origin of the selective Cr oxidation in CoCr alloy surfaces; Journal of Physical Chemistry Letters 1/15 (2010) 2343-2348 Link

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2009

Dudarev, S. L.; Boutard, J.-L.; Lässer, R.; Caturla, M. J.; Derlet, P. M.; Fivel,M.; Fu, C.-C.; Lavrentiev, M. Y.; Malerba, L.; Mrovec, M.; Dguyen-Manh,D.; Nordlund, K.; Perlado, M.; Schäublin, R.; van Swygenhoven, H.; Terentyev, D.; Wallenius, J.; Weygand, D.; Willaime, F.; The EU Programme for modelling radiation effects in fusion reactor materials: An overview of recent advances and future goals; Journal of Nuclear Materials, 386-388 (2009) 1-7 Link

Hashibon, A.; Schravendijk, P.; Elsässer, C.; Gumbsch, P.; Atomistic study of structure and stability of thin Ni films on Fe surfaces; Philosophical Magazine 89/34-36 (2009) 3413-3433 Link

Janisch, R.; Elsässer, C.; Interstitial impurities at grain boundaries in metals: insight from atomistic calculations; International Journal of Materials Research 100/11 (2009) 1488-1493 Link

Mrovec, M.; Elsässer, C.; Gumbsch, P.; Interactions between lattice dislocations and twin boundaries in tungsten: A comparative atomistic simulation study; Philosophical Magazine 89/34-36 (2009) 3179-3194 Link

Mrovec, M.; Albina, J.-M.; Meyer, B.; Elsässer, Ch.; Schottky barriers at transition-metal/SrTiO3(001) interfaces; Physical Review B 79/24 (2009) 245121 1-18 Link

Umeno, Y.; Albina, J. M.; Meyer, B.; Elsässer, C.; Ab initio calculations of ferroelectric instability in PbTiO3 capacitors with symmetric and asymmetric electrode layers; Physical Review B 80/20 (2009) 205122 1-8 Link

Zimmermann, J.; Finnis, M. W.; Colombi Ciacchi, L.; Vacancy segregation in the initial oxidation stages of the TiN(100) surface; Journal of Chemical Physics 130/13 (2009)  134714 1-11 Link

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2008

Benedek, N. A.; Elsässer, C.; Finnis, M. W.; First principles investigation of polarisation at interfaces in multilayered Strontium Titanate; Journal of Physics: Conference Series 94/94 (2008) 012005 1-12 Link

Benedek, N. A.; Chua, A. L-.S.; Elsässer, C.; Sutton, A. P.; Finnis, M. W.; Interatomic potentials for strontium titanate: An assessment of their transferability and comparison with density functional theory; Physical Review B 78/6 (2008) 064110 1-13 Link

Cheng, Y.; Mrovec, M.; Gumbsch, P.; Crack nucleation at the Sigma 9(2(2)over-bar1) symmetrical tilt grain boundary in tungsten; Materials Science and Engineering A 483-484 (2008) 329-332 Link

Cheng, Y.; Mrovec, M.; Gumbsch, P.; Atomistic simulations of interactions between the 1/2(111) edge dislocation and symmetric tilt grain boundaries in tungsten; Philosophical Magazine 88/4 (2008) 547-560 Link

Hashibon, A.; Lozovoi, A. Y.; Mishin, Y.; Elsässer, C.; Gumbsch, P.; Interatomic potential for the Cu-Ta system and its application to surface wetting and dewetting; Physical Review B 77/9 (2008) 094131 1-9 Link

Janisch, R.; Elsässer, C.; Growth and mechanical properties of a MoC precipitate at a Mo grain boundary: an ab initio density functional theory study; Physical Review B 77/9 (2008) 094118 1-9 Link

Umeno, Y.; Elsässer, C.; Meyer, B.; Gumbsch, P.;Weissmüller, J.; Reversible relaxation at charged metal surfaces: an ab initio study; EPL Europhysics Letters 84/1 (2008) 13002 1-6 Link

Vedmedenko, O.; Rösch, F.; Elsässer, C.; First-principles density functional theory study of phase transformations in NbCr2 and TaCr2; Acta Materialia 56/18 (2008) 4984-4992 Link

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2007

Albina, J. M.; Mrovec, M.; Meyer, B.; Elsässer, C.; Structure, stability, and electronic properties of SrTiO3/LaAlO3 and SrTiO3/SrRuO3 interfaces; Physical Review B 76/16 (2007) 165103 1-12 Link

Hashibon, A.; Elsässer, C.; Mishin, Y.;Gumbsch, P.; First-principles study of thermodynamic and mechanical stability of thin Copper films deposited on Tantalum; Physical Review B 76/24 (2007) 245434 1-9  Link

Hashibon, A.; Elsässer, C.; Rühle, M.; Ab initio study of electronic densities of states at copper-alumina interfaces; Acta Materialia 55/5 (2007) 1657-1665 Link

Mrovec, M.; Gröger, R.; Bailey, A. G.; Nguyen-Manh, D.; Elsässer, C.;Vitek, V.; Bond-order potential for simulations for extended defects in tungsten; Physical Review B 75/10 (2007) 104119 1-16 Link

Umeno, Y.; Elsässer, C.; Meyer, B.; Gumbsch, P.; Nothacker, M.; Weissmüller, J.; Evers, F.; Ab initio study of surface stress response to charging;  EPL Europhysics Letters 78/1 (2007) 13001 1-5 Link

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2006

Albina, J. M.; Mrovec, M.; Meyer, B.; Elsässer, C.; A study of the semi-coherent ceramic SrTiO3/SrZrO3 interface by first-principles DFT calculations; in Proc. of Third International Conference Multiscale Materials Modeling MMM 2006; Gumbsch, P. (Ed.); Fraunhofer IRB Verlag, Stuttgart (2006) 819-822 Link

Mrovec, M.;, Moseler, M.; Elsässer, C.; Gumbsch, P.; Atomistic modeling of hydrocarbon systems using analytic bond-order potentials; Progress in Materials Science 52/1-2 (2006) 230-254 Link

Mrovec, M.;. Cheng, Y.; Elsässer, C.; Gumbsch, P.; Atomistic simulations of dislocation – grain-boundary interactions in tungsten; in Proc. of Third International Conference Multiscale Materials Modeling MMM 2006; Gumbsch, P. (Ed.); Fraunhofer IRB Verlag, Stuttgart (2006) 213-216 Link

Umeno, Y.; Meyer, B.; Elsässer, C.;Gumbsch, P.; Ab initio study of the critical thickness for ferroelectricity in ultrathin Pt/PbTiO3/Pt films; Physical Review B 74/6 (2006) 060101 1-4 Link

Umeno, Y.; Elsässer, C.; Meyer, B.; Gumbsch, P.; Shimada, T.; Kitamura, T.; Ab initio DFT study on ferroelectricity on perovskite surfaces and in thin-film capacitors; in Proc. of Third International Conference Multiscale Materials Modeling MMM 2006; Gumbsch, P. (Ed.); Fraunhofer IRB Verlag, Stuttgart (2006) 901-904 Link

Umeno, Y.; Shimada, T.; Kitamura, T.;Elsässer, C.; Ab initio density functional theory study of strain effects on ferroelectricity at PbTiO3 surfaces; Physical Review B 74/17 (2006) 174111 1-9 Link

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