Atomistic simulation of metastable phases

Paul Heinz Mayrhofer
TU Wien (Technische Universität Wien)
Institut für Werkstoffwissenschaft und Werkstofftechnologie;Fakultät für Maschinenwesen und Betriebswissenschaften;Studiendekanat für Maschinenbau u. Wirtschaftsingenieurwesen-Maschinenbau, Institute for Material Sciences and Technology

VSC project / type: 70379 / funded

Publications:

  • Klimashin F. F., Euchner H., Mayrhofer P. H.
    Computational and experimental studies on structure and mechanical properties of Mo-Al-N
    ACTA MATERIALIA 107, 273 (2016)

  • Koller C. M., Koutna N., Ramm J., Kolozsvari S., Paulitsch J., Holec D., Mayrhofer P. H.
    First principles studies on the impact of point defects on the phase stability of (AlxCr1-x)(2)O-3 solid solutions
    AIP ADVANCES 6, 025002 (2016)

  • Hollerweger R., Zhou L., Holec D., Koller C. M., Rachbauer R., Polcik P., Mayrhofer P. H.
    Controlling microstructure, preferred orientation, and mechanical properties of Cr-Al-N by bombardment and alloying with Ta
    JOURNAL OF APPLIED PHYSICS 119, 065304 (2016)

  • Euchner H., Mayrhofer P. H., Riedl H., Klimashin F. F., Limbeck A., Polcik P., Kolozsvari S.
    Solid solution hardening of vacancy stabilized TixW1-xB2
    ACTA MATERIALIA 101, 55 (2015)

  • Riedl H., Vieweg A., Limbeck A., Kalas J., Arndt M., Polcik P., Euchner H., Bartosik M., Mayrhofer P. H.
    Thermal stability and mechanical properties of boron enhanced Mo-Si coatings
    SURFACE & COATINGS TECHNOLOGY 280, 282 (2015)

  • Mayrhofer P. M., Riedl H., Euchner H., Stoeger-Pollach M., Mayrhofer P. H., Bittner A., Schmid U.
    Microstructure and piezoelectric response of YxAl1-xN thin films
    ACTA MATERIALIA 100, 81 (2015)

  • Riedl H., Zalesak J., Arndt M., Polcik P., Holec D., Mayrhofer P. H.
    Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials
    JOURNAL OF APPLIED PHYSICS 118, 125306 (2015)

  • Bartosik M., Todt M., Holec D., Todt J., Zhou L., Riedl H., Boehm H. J., Rammerstorfer F. G., Mayrhofer P. H.
    Thermal expansion of rock-salt cubic AlN
    APPLIED PHYSICS LETTERS 107, 071602 (2015)

  • Euchner H., Mayrhofer P. H.
    Vacancy-dependent stability of cubic and wurtzite Ti1-xAlxN
    SURFACE & COATINGS TECHNOLOGY 275, 214 (2015)

  • Euchner H., Mayrhofer P. H.
    Designing thin film materials - Ternary borides from first principles
    THIN SOLID FILMS 583, 46 (2015)

  • Hollerweger R., Holec D., Paufitsch J., Bartosik M., Daniel R., Rachbauer R., Polcik P., Keckes J., Krywka C., Euchner H., Mayrhofer P. H.
    Complementary ab initio and X-ray nanodiffraction studies of Ta2O5
    ACTA MATERIALIA 83, 276 (2015)

  • Holec D., Tasnadi F., Wagner P., Friak M., Neugebauer J., Mayrhofer P. H., Keckes J.
    Macroscopic elastic properties of textured ZrN-AlN polycrystalline aggregates: From ab initio calculations to grainscale interactions
    PHYSICAL REVIEW B 90, 184106 (2014)

  • Zhou Liangcai, Koermann Fritz, Holec David, Bartosik Matthias, Grabowski Blazej, Neugebauer Joerg, Mayrhofer Paul H.
    Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment
    PHYSICAL REVIEW B 90, 184102 (2014)

  • Schopf Daniel, Euchner Holger, Trebin Hans-Rainer
    Effective potentials for simulations of the thermal conductivity of type-I semiconductor clathrate systems
    PHYSICAL REVIEW B 89, 214306 (2014)

  • Mayrhofer P. M., Eisenmenger-Sittner C., Stoeger-Pollach M., Euchner H., Bittner A., Schmid U.
    The impact of argon admixture on the c-axis oriented growth of direct current magnetron sputtered ScxAl1-xN thin films
    JOURNAL OF APPLIED PHYSICS 115, 193505 (2014)

  • Euchner H., Yamada T., Rols S., Ishimasa T., Ollivier J., Schober H., Mihalkovic M., de Boissieu M.
    Lattice dynamics of the icosahedral quasicrystals i-ZnMgSc and i-ZnAgSc and the cubic 1/1-approximant Zn6Sc
    JOURNAL OF PHYSICS-CONDENSED MATTER 26, 055402 (2014)

  • Mayrhofer P. M., Eisenmenger-Sittner C., Euchner H., Bittner A., Schmid U.
    Influence of c-axis orientation and scandium concentration on infrared active modes of magnetron sputtered ScxAl1-xN thin films
    APPLIED PHYSICS LETTERS 103, 251903 (2013)

  • Zhou Liangcai, Holec David, Mayrhofer Paul H.
    Ab initio study of the alloying effect of transition metals on structure, stability and ductility of CrN
    JOURNAL OF PHYSICS D-APPLIED PHYSICS 46, 365301 (2013)

  • Holec David, Zhou Liangcai, Rachbauer Richard, Mayrhofer Paul H.
    Alloying-related trends from first principles: An application to the Ti-Al-X-N system
    JOURNAL OF APPLIED PHYSICS 113, 113510 (2013)

  • Zhou Liangcai, Holec David, Mayrhofer Paul H.
    First-principles study of elastic properties of cubic Cr1-xAlxN alloys (vol 113, 043511, 2013)
    JOURNAL OF APPLIED PHYSICS 113, 079901 (2013)

  • Zhou Liangcai, Holec David, Mayrhofer Paul H.
    First-principles study of elastic properties of cubic Cr1-xAlxN alloys
    JOURNAL OF APPLIED PHYSICS 113, 043511 (2013)



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