Computational Materials Physics

Publications

Publications per year 1976 2000 2001 2002 2003 2004 2005 2006 2008 2009 2010 2014 2024

• 932 Article
• 61 Contribution to proceedings
• 34 Meeting abstract/Conference paper
• 15 Review
• 38 More
  • 8 Editorial
  • 7 Correction
  • 6 Chapter
  • 6 Short communication
  • 5 Newspaper/Magazine article
  • 3 Working paper
  • 2 Preprint
  • 1 Other

Publications per year

Publications per year

Search results

• 2024

  Solving Millions of Eigenvectors in Large-Scale Quantum-Many-Body-Theory Computations

  Tal, A., Marsman, M., Kresse, G., Anders, A., Rodriguez, S., Kim, K., Kalinkin, A., Romanenko, A., Noack, M., Atkinson, P. & Maintz, S., 10 May 2024, ISC High Performance 2024 Research Paper Proceedings (39th International Conference): Hamburg, Germany, May 12 - 16, 2024. Hamburg: Prometeus GmbH, 11 p.

  Publications: Contribution to book › Contribution to proceedings › Peer Reviewed

  Open Access
• 2017

  Porting VASP from MPI to MPI+OpenMP [SIMD]: optimization strategies, insights and feature proposals

  Wende, F., Marsman, M., Zhao, Z. & Kim, J., 2017, Scaling OpenMP for Exascale Performance and Portability - 13th International Workshop on OpenMP, IWOMP 2017, Proceedings. DeSupinski, BR., Olivier, SL., Terboven, C., Chapman, BM. & Muller, MS. (eds.). Springer, Vol. 10468 LNCS. p. 107-122 16 p. (Lecture Notes in Computer Science, Vol. 10468 LNCS).

  Publications: Contribution to book › Contribution to proceedings › Peer Reviewed
• 2016

  Influence of Lanthanoid Dopant and n/o substitution on the electronic structure and luminescent properties of lanthanum silicon oxynitride phosphors

  Ibrahim, I. A. M., Lenčéš, Z., Benco, L. & Šajgalík, P., 2016, Advanced Processing and Manufacturing Technologies for Nanostructured and Multifunctional Materials II: A Collection of Papers Presented at the 39th International Conference on Advanced Ceramics and Composites. Ohji, T., Singh, M. & Halbig, M. (eds.). American Ceramic Society, p. 55-63 9 p. (Ceramic Engineering and Science Proceedings; No. 6, Vol. 36).

  Publications: Contribution to book › Contribution to proceedings
• 2013

  Catalytic Properties of Five-Fold Surfaces of Quasicrystal Approximants

  Krajčí, M. & Hafner, J., 2013, Aperiodic Crystals. Schmid, S., Withers, R. L. & Lifshitz, R. (eds.). Springer Netherlands, p. 269-274 6 p.

  Publications: Contribution to book › Contribution to proceedings

• Maximizing application performance in a multi-core, NUMA-aware compute cluster by multi-level tuning

  Shainer, G., Lui, P., Hilgeman, M., Layton, J., Stevens, C., Stemple, W., Schultz, S., Ludden, G., Mora, J. & Kresse, G., 2013, Supercomputing - 28th International Supercomputing Conference, ISC 2013, Proceedings. Vol. 7905. p. 226-238 13 p. (Lecture Notes in Computer Science, Vol. 7905).

  Publications: Contribution to book › Contribution to proceedings › Peer Reviewed
• 2010

  Structural model of quasiperiodic Pb monolayer deposited on fivefold i-Al-Pd-Mn surface

  Krajci, M., Hafner, J., Ledieu, J. & Fournee, V., 2010, 6th International Conference on Aperiodic Crystals (APERIODIC'09). IOP Publishing Ltd, p. 1-6 6 p. (Journal of Physics: Conference Series; No. 1, Vol. 226).

  Publications: Contribution to book › Contribution to proceedings
• 2006

  Exploring the world of micromaterials using laser-speckle techniques

  Zagar, B. G., Zimprich, P. & Weiss, B., 2006, Speckle06: Speckles, From Grains to Flowers. International Society for Optical Engineering (SPIE), 63412Z. (Proceedings of SPIE, Vol. 6341).

  Publications: Contribution to book › Contribution to proceedings

• Ion-beam modification of high-temperature superconductor thin films for the fabrication of superconductive nanodevices

  Lang, W., Marksteiner, M., Dineva, M., Enzenhofer, T., Siraj, K., Peruzzi, M., Pedarnig, J. D., Bäuerle, D., Korntner, R., Cekan, E., Platzgummer, E. & Löschner, H., 2006, Proceeding of the Conference on Emerging Technologies - Nanoelectronics, 10-13 Jan. 2006 IEEE. Unknown publisher, p. 79-84 6 p.

  Publications: Contribution to book › Contribution to proceedings

• Kinetics of L10 long-range ordering in FePd thin film

  Issro, C., Pierron-Bohnes, V., Püschl, W., Kozubski, R. & Pfeiler, W., 2006, Proceedings of the 2006 MRS Fall Meeting "Advanced Intermetallic-Based Alloys". Wiezorek, J., Fu, C. L., Takeyama, M., Morris, D. & Clemens, H. (eds.). Materials Research Society, (Materials Research Society Symposium Proceedings, Vol. 980).

  Publications: Contribution to book › Contribution to proceedings

• Measurements of vacancy type defects in SPD deformed Ni

  Korznikova, E., Schafler, E., Steiner, G. & Zehetbauer, M., 2006, TMS 2006 Annual Meeting in San Antonio, Texas, USA, March 12-16, 2006. Warrendale: TMS, p. 97-102 6 p. (TMS annual meeting, Vol. 2006).

  Publications: Contribution to book › Contribution to proceedings

• Orientation dependent fracture toughness of lamellar bone

  Peterlik, H., Roschger, P., Klaushofer, K. & Fratzl, P., 2006, International Journal of Fracture. Springer-Verlag Dordrecht, p. 395-405 11 p. (International Journal of Fracture).

  Publications: Contribution to book › Contribution to proceedings

• Protein crystals in the testes of the adult apis mellifera drones at different ages

  Rentenberger, C., Karnthaler, H-P., Letofsky-Papst, I. & Pabst, M-A., 2006, Proceedings of the 16th International Microscopy Conference. Unknown publisher

  Publications: Contribution to book › Contribution to proceedings

• Spatial fluctuations of the microstructure during deformation of Cu single crystals

  Kerber, M., Schafler, E., Hanak, P., Ribarik, G., Bernstorff, S., Ungar, T. & Zehetbauer, M., 2006, 9th European Powder Diffraction Conference. Oldenbourg Wissenschaftsverlag GmbH, p. 105-110 6 p. (Zeitschrift für Kristallographie : international journal for structural, physical, and chemical aspects of crystalline materials).

  Publications: Contribution to book › Contribution to proceedings

• Structures of bulk nanocrystalline alloys studied by TEM

  Rentenberger, C., Waitz, T. & Karnthaler, H-P., 2006, Proceedings of the 16th International Microscopy Conference. Unknown publisher

  Publications: Contribution to book › Contribution to proceedings

• The influence of the ECAP temperature on the microstructure and the mechanical properties of the AM60 magnesium alloy

  Islamgaliev, R. K., Kulyasova, O. B., Mingler, B., Schafler, E., Korb, G., Karnthaler, H-P. & Zehetbauer, M., 2006, Ultrafine grained materials IV: proceedings of a symposium ... held during the TMS 2006 Annual Meeting in San Antonio, Texas, USA, March 12-16, 2006. Zhu, Y. T. (ed.). Warrendale PA : The Minerals, Metals & Materials Society , p. 407-411 5 p. (TMS annual meeting, Vol. 2006).

  Publications: Contribution to book › Contribution to proceedings

• Thermal stability of bulk nanocrystalline Fe-45at.%Al

  Rentenberger, C., Mangler, C. & Karnthaler, H-P., 2006, Tagungsband der 56. Jahrestagung der Österreichischen Physikalischen Gesellschaft, Technische Universität Graz. ÖPG

  Publications: Contribution to book › Contribution to proceedings
• 2005

  Ab initio vibrational spectroscopy of molecular adsorbates in mordenite

  Bucko, T., Benco, L. & Hafner, J., 2005, Molecular Sieves: From Basic Research to Industrial Applications: proceedings of the 3rd International Zeolite Symposium (3rd FEZA), Prague, Czech Republic, August 23-26, 2005. Čejka, J. (ed.). London: ELSEVIER SCIENCE BV, p. 601-608 8 p. (Studies in surface science and catalysis; No. B, Vol. 158).

  Publications: Contribution to book › Contribution to proceedings

• A DFT study of the adsorption of butane in MOR and activation on the Lewis center

  Benco, L., Bucko, T., Hafner, J. & Toulhoat, H., 2005, Molecular Sieves: From Basic Research to Industrial Applications: proceedings of the 3rd International Zeolite Symposium (3rd FEZA), Prague, Czech Republic, August 23-26, 2005. Čejka, J. (ed.). London: ELSEVIER SCIENCE BV, p. 939-946 8 p. (Studies in surface science and catalysis; No. B, Vol. 158).

  Publications: Contribution to book › Contribution to proceedings

• Atom jumps in intermetallics: From bulk to thin films

  Pfeiler, W., Püschl, W., Issro, C., Kozubski, R. & Pierron-Bohnes, V., 2005, Proceedings of an International Conference on Solid→Solid Phase Transformations in Inorganic Materials 2005: held at the Pointe Hilton Resort at Squaw Peak, Phoenix, Arizona, USA, May 29-June 3, 2005. Howe, J. M. (ed.). Warrendale, Pa : TMS, Vol. 1. p. 187-198 12 p.

  Publications: Contribution to book › Contribution to proceedings

• Comparison of temperature driven ordering in bulk foil and thin film of L10 ordered FePd

  Issro, C., Püschl, W., Pfeiler, W., Sepiol, B., Rogl, P. F., Soffa, W. A., Acosta, M. & Pierron-Bohnes, V., 2005, 2004 MRS Fall Meeting: Symposium S – Integrative and Interdisciplinary Aspects of Intermetallics . Materials Research Society, p. 383-388 6 p. (Materials Research Society Symposium Proceedings, Vol. 842).

  Publications: Contribution to book › Contribution to proceedings

• Compression tests to approximate the ECAP deformation and post-processing of coarse-grained and nanospd grade 2 titanium

  Zeipper, L., Geraeinboeck, G., Zehetbauer, M. & Korb, G., 2005, Ultrafine Grained Materials III. Zhu, Y. T., Langdon, T. G., Valiev, R. Z., Semiatin, S. L., Shin, D. H. & Lowe, T. C. (eds.). Wiley, p. 541-546 6 p.

  Publications: Contribution to book › Contribution to proceedings

• Diffusion mechanisms for iron on tungsten

  Spisak, D. & Hafner, J., 2005, NCSS-5. Selected papers of the Fifth Nordic Conference on Surface Science: Tampere, Finland, 22-25 September 2004. Rantala, T. (ed.). Amsterdam u.a.: Elsevier BV, North-Holland, p. 55-61 7 p. (Surface Science; No. 1, Vol. 584).

  Publications: Contribution to book › Contribution to proceedings

• Dynamics in FePt Thin Films Studied by Grazing Incidence. Synchrotron Reflexion on Isotopic Multilayers

  Rennhofer, M., Sladecek, M., Kmiec, D., Stankov, S., Sepiol, B., Vogl, G., Rüffer, R., Vantomme, A. & Meersschaut, J., 2005, Diffusion Fundamentals: Leipzig 2005. Kärger, J., Grinberg, F. & Heitjans, P. (eds.). Leipziger Universitätsverlag, p. 284-285 2 p.

  Publications: Contribution to book › Contribution to proceedings

• Hyperfine relaxation in an iron submonolayer

  Sladecek, M., Sepiol, B., Korecki, J., Slezak, T., Kmiec, D. & Vogl, G., 2005, Diffusion in Materials - DIMAT2004. Trans Tech Publications Inc., p. 1225-1229 5 p. (Defect and Diffusion Forum, Vol. 237-240).

  Publications: Contribution to book › Contribution to proceedings

• Inorganic-organic-hybrid hierarchically structured methyl-modified silica monoliths

  Brandhuber, D., Hüsing, N. & Peterlik, H., 2005, 2004 MRS Fall Meeting. Chujo, Y., Laine, R. M., Sanchez, C. & Schubert, U. (eds.). Materials Research Society, p. 127-134 8 p. (Materials Research Society Symposium Proceedings, Vol. 847).

  Publications: Contribution to book › Contribution to proceedings

• Investigating slow dynamics in alloys using X-ray photon correlation spectroscopy

  Stadler, L-M., Sepiol, B., Pfau, B., Vogl, G. & Zontone, F., 2005, Synchrotron Radiation in Materials Science: Proceedings of the 4th Conference on Synchrotron Radiation in Materials Science (SRMS-4), 23-25 August 2004 • Grenoble, France. Greave, N. (ed.). Amsterdam [u.a.]: Elsevier BV, North-Holland, p. 189-191 3 p. (Nuclear Instruments & Methods in Physics Research. Section B. Beam Interactions with Materials and Atoms).

  Publications: Contribution to book › Contribution to proceedings

• Iron Diffusion Near Surface of Fe₃Si is Fast- and Decays to Bulk Values within 3 nm

  Kmiec, D., Sepiol, B., Sladecek, M., Vogl, G., Korecki, J., Slezak, T., Rüffer, R., Vanormelingen, K. & Vantomme, A., 2005, Diffusion in Materials: DIMAT2004. Trans Tech Publications Inc., p. 1222-1224 3 p. (Defect and Diffusion Forum, Vol. 237-240).

  Publications: Contribution to book › Contribution to proceedings

• L10-ordering kinetics in FePt nano-layers: Monte Carlo simulation

  Kozlowski, M., Kozubski, R., Pierron-Bohnes, V. & Pfeiler, W., 2005, Proceedings of the E-MRS 2004 Spring Meeting; Symposium H: Atomic Materials Design: Modelling and Characterization: Strasbourg, France, 24-28 May, 2004. Estève, A. (ed.). Amsterdam [u.a.]: Elsevier, p. 287-295 9 p. (Computational Materials Science; No. 1-3, Vol. 33).

  Publications: Contribution to book › Contribution to proceedings

• Martensitic phase transformations of bulk nanocrystalline NiTi alloys

  Waitz, T., Karnthaler, H-P., Antretter, T. & Fischer, F. D., 2005, Proceedings of an International Conference on Solid→Solid Phase Transformations in Inorganic Materials 2005: held at the Pointe Hilton Resort at Squaw Peak, Phoenix, Arizona, USA, May 29-June 3, 2005. Howe, J. M. (ed.). Warrendale, Pa : TMS, Vol. 2. p. 885-898 14 p.

  Publications: Contribution to book › Contribution to proceedings

• Quantized rotational states in endohedral fullerenes

  Hulman, M., Krause, M., Dubay, O., Kresse, G., Vietze, K., Seifert, G., Wang, C., Shinohara, H. N. & Kuzmany, H., 2005, Electronic properties of novel nanostructures: XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, Kirchberg, Tirol, Austria, 12-19 March 2005. Kuzmany, H. (ed.). Melville, New York: Springer New York LLC, p. 56-60 5 p. (AIP Conference Proceedings; No. 1, Vol. 786).

  Publications: Contribution to book › Contribution to proceedings

• Raman scattering and electronic properties of the cyclic anthracene tetramer (Picotube)

  Schaman, C., Simon, F., Kuzmany, H., Ajami, D., Hess, K., Herges, R., Dubay, O. & Kresse, G., 2005, Electronic properties of novel nanostructures: XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, Kirchberg, Tirol, Austria, 12-19 March 2005. Kuzmany, H. (ed.). Melville, N.Y.: Springer New York LLC, p. 186-189 4 p. (AIP Conference Proceedings; No. 1, Vol. 786).

  Publications: Contribution to book › Contribution to proceedings

• Semiconducting Al-transition-metal alloys

  Krajci, M. & Hafner, J., 2005, Science of Complex Alloy Phases Symposium - TMS 2005 Annual Meeting. p. 251-280 30 p. (TMS annual meeting).

  Publications: Contribution to book › Contribution to proceedings

• Small-angle neutron scattering of alkali metals at moderate uniaxial pressure and low temperature

  Krystian, M., Prem, M., Pichl, W. & Krexner, G., 2005, International Workshop on Medium Pressure Advances for Neutron Scattering. p. 3173-3178 6 p. (Journal of Physics: Condensed Matter; No. 40, Vol. 17).

  Publications: Contribution to book › Contribution to proceedings

• Structural methods for studying nanocrystalline materials

  Grössinger, R., Badurek, G., Fidler, J., Zehetbauer, M. & Dewhurst, C. D., 2005, NANO2004: 3rd Integrated Nanosystems Conference : design, synthesis, and applications : September 22-24, 2004, Pasadena, California, USA. New York : Elsevier BV, North-Holland, p. 152-158 7 p. (Journal of Magnetism and Magnetic Materials; No. 2, Vol. 294).

  Publications: Contribution to book › Contribution to proceedings

• Structure and mechanical properties of carbon fibres: A review of recent microbeam diffraction studies with synchrotron radiation

  Loidl, D., Peterlik, H., Paris, O., Müller, M., Burghammer, M. & Riekel, C., 2005, Workshop on Synchrotron Radiation and Nanobiosciences. p. 758-764 7 p. (Journal of Synchrotron Radiation; No. 6, Vol. 12).

  Publications: Contribution to book › Contribution to proceedings

• Temperature-driven changes of order and magnetism in FePd thin films and thin foil

  Issro, C., Püschl, W., Pfeiler, W., Rogl, P. F., Soffa, W. A., Acosta, M., Schmerber, G., Kozubski, R. & Pierron-Bohnes, V., 2005, Viewpoint set no. 36 on: L10 phases for permanent magnet and recording applications. McHenry, M. (ed.). Pergamon, p. 447-452 6 p. (Scripta Materialia; No. 4, Vol. 53).

  Publications: Contribution to book › Contribution to proceedings

• Theoretical study of iron films on tungsten

  Spisak, D. & Hafner, J., 2005, Intermag Asia 2005 : digests of th IEEE International Magnetics Conference : April 4-8, 2005, Nagoya Congress Center, Nagoya, Japan. Jiki Gakkai, N. O. (ed.). PIscataway, NJ: IEEE, p. 385-386 2 p.

  Publications: Contribution to book › Contribution to proceedings

• Vacancy walk and its impact on the character of phase transitions

  Reith, D., Püschl, W., Pfeiler, W. & Haider, F., 2005, Proceedings of an International Conference on Solid→Solid Phase Transformations in Inorganic Materials 2005: held at the Pointe Hilton Resort at Squaw Peak, Phoenix, Arizona, USA, May 29-June 3, 2005. Howe, J. M. (ed.). Warrendale, Pa : TMS, Vol. 2. p. 765-770 6 p.

  Publications: Contribution to book › Contribution to proceedings
• 2004

  Covalent bonding and semiconducting bandgap formation in Al-transition-metal quasicrystalline approximants

  Krajci, M. & Hafner, J., 2004, Proceedings of the 8th International Conference on Quasicrystals : (ICQ-8) 8-13 September 2002 Bangalore, India. Ranganathan, S. (ed.). Elsevier BV, North-Holland, p. 342-346 5 p. (Journal of Non-Crystalline Solids, Vol. 334-335).

  Publications: Contribution to book › Contribution to proceedings

• Electronic conductivity of quasiperiodic approximants to decagonal aluminum

  Krajci, M., Hafner, J. & Mihalkovic, M., 2004, 8th International Conference on Quasicrystals. Elsevier BV, North-Holland, p. 363-367 5 p. (Journal of Non-Crystalline Solids, Vol. 363–367).

  Publications: Contribution to book › Contribution to proceedings

• Evolution of microstructural morphology and boundary spacing during high pressure torsion of nickel

  Huang, X., Vorhauer, A., Winther, G., Hansen, N., Pippan, R. & Zehetbauer, M., 2004, Ultrafine grained materials III: proceedings of a symposium ... held during the 2004 TMS Annual Meeting in Charlotte, North Carolina, U.S.A., March 14-18. Zhu, Y. T. (ed.). Warrendale PA : The Minerals, Metals & Materials Society , p. 235-240 6 p.

  Publications: Contribution to book › Contribution to proceedings

• High temperature behaviour of ceramic foams from SI/SIC-filled preceramic polymers

  Zeschky, J., Höfner, T., Dannheim, H., Scheffler, M., Greil, P., Loidl, D., Puchegger, S. & Peterlik, H., 2004, 28th International Conference on Advanced Ceramics and Composites A: Ceramic Engineering and Science Proceedings. Lara-Curzio, E. & Readey, M. J. (eds.). 3 ed. Hoboken: John Wiley & Sons, Ltd., Vol. 25. p. 465-470 6 p.

  Publications: Contribution to book › Contribution to proceedings

• Magnetism of ultrathin nanowires: Ab initio study

  Spisak, D. & Hafner, J., 2004, Theory, modeling and simulation of materials for advanced technologies: Proceedings of the International Conference on Materials for Advanced Technologies (ICMAT 2003) and IUMRS International Conference in Asia (IUMRS-ICA 2003); 7-12 December 2003 • Singapore. Feng, Y. P. (ed.). Amsterdam [u.a.]: Elsevier, p. 278-282 5 p. (Computational Materials Science; No. 3-4, Vol. 30).

  Publications: Contribution to book › Contribution to proceedings

• Reversible and irreversible changes of surface morphology by order-disorder transition in CuAu alloy

  Sachl, J., Sima, V. & Pfeiler, W., 2004, Proceedings of the 9th International Symposium on Physics of Materials (ISPMA 9): 1-4 September 2003 • Prague, Czech Republic. Chmelik, F. (ed.). Amsterdam [u.a.]: Elsevier, p. 274-278 5 p. (Journal of Alloys and Compounds; No. 1-2, Vol. 378).

  Publications: Contribution to book › Contribution to proceedings

• Semiconductivity in aluminum - Transition-metal quasicrystals induced by ordering in six dimensions

  Krajci, M. & Hafner, J., 2004, Aperiodic 2003 Conference. Taylor & Francis Inc., p. 189-192 4 p. (Ferroelectrics, Vol. 305).

  Publications: Contribution to book › Contribution to proceedings

• The influence of deformation by cold-work on L10-ordering in anisotropic FePd

  Kulovits, A., Wiezorek, J. M. K., Soffa, W. A., Püschl, W. & Pfeiler, W., 2004, Proceedings of the 9th International Symposium on Physics of Materials (ISPMA 9): September 1-4, 2003, Prague, Czech Republic. Chmelik, F. (ed.). Amsterdam [u.a.]: Elsevier, p. 285-289 5 p. (Journal of Alloys and Compounds; No. 1-2, Vol. 378).

  Publications: Contribution to book › Contribution to proceedings

  • State 100%
  • Deformation 100%
  • Order 50%
  • Electrical Resistivity 25%
  • Investigation 25%
• 2003

  A first-principles investigation of tetragonal and orthorhombic deformations in the ferromagnetic Heusler alloy Ni2MnGa

  Zayak, A. T., Entel, P. & Hafner, J., 2003, International Conference on Martensitic Transformations - ICOMAT'02 . E D P Sciences, p. 985-988 4 p. (Journal de Physique IV, Vol. 112).

  Publications: Contribution to book › Contribution to proceedings

• E-MRS 2002 spring meeting symposium A: Atomic scale materials design: Editorial

  Djfari-Rouhani, M., Finnis, M., Greer, J., Hafner, J. & Korkin, A., 2003, E-MRS Symposium Spring Meeting - Symposium A: Atomic Scale Materials Design. Elsevier, p. xi–xii (Computational Materials Science; No. 1-2, Vol. 27).

  Publications: Contribution to book › Contribution to proceedings

• Microstructures of nickel deformed by high pressure torsion to high strains

  Huang, X., Winther, G., Hansen, N., Hebesberger, T., Vorhauer, A., Pippan, R. & Zehetbauer, M., 2003, THERMEC'2003 Processing and Manufacturing of Advanced Materials. Trans Tech Publications Inc., p. 2819-2824 6 p. (Materials Science Forum, Vol. 426-432).

  Publications: Contribution to book › Contribution to proceedings

• Ordering and disordering in anisotropic L10-FePd

  Kulovits, A., Soffa, W. A., Püschl, W. & Pfeiler, W., 2003, 2002 MRS Fall Meeting. p. 387-392 6 p. (Materials Research Society Symposium Proceedings, Vol. 753).

  Publications: Contribution to book › Contribution to proceedings