Lorenz Romaner

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Research output

  1. 2025
  2. Published

    Ab-initio grain boundary thermodynamics beyond the dilute limit

    Spitaler, T., Scheiber, D., Dösinger, C. A., Hodapp, M. & Romaner, L., 14 Jan 2025, In: Acta materialia. 286.2025, 1 March, 13 p., 120725.

    Research output: Contribution to journal › Article › Research › peer-review

  3. 2024
  4. Published

    On the impact of nitrogen and aluminum doping on silicon carbide polytype stability: Insights from first principle calculations

    Rajabzadeh, Z., Hammer, R. & Romaner, L., 10 Dec 2024, In: Journal of the American Ceramic Society. 108.2024, 4, 9 p., e20284.

    Research output: Contribution to journal › Article › Research › peer-review

  5. Published

    Descriptors based on the density of states for efficient machine learning of grain-boundary segregation energies

    Dösinger, C. A., Hammerschmidt, T., Peil, O. E., Scheiber, D. & Romaner, L., 13 Nov 2024, In: Computational materials science. 247.2025, 31 January 2025, 10 p., 113493.

    Research output: Contribution to journal › Article › Research › peer-review

  6. Published

    Machine learning assisted calibration of PVT simulations for SiC crystal growth

    Taucher, L., Ramadan, Z., Hammer, R., Obermüller, T., Auer, P. & Romaner, L., 10 Oct 2024, In: CrystEngComm. 44.2024, 26, p. 6322-6335 14 p.

    Research output: Contribution to journal › Article › Research › peer-review

  7. Published

    Tensile strength prediction of steel sheets: An insight into data-driven models, dimensionality reduction, and feature importance

    Millner, G., Mücke, M., Romaner, L. & Scheiber, D., 24 Aug 2024, In: Modelling and simulation in materials science and engineering. 32.2024, 7, 23 p., 075004.

    Research output: Contribution to journal › Article › Research › peer-review

  8. Published

    Grain boundary segregation for the Fe-P system: Insights from atomistic modeling and Bayesian inference

    Reichmann, A., Tuchinda, N., Dösinger, C. A., Scheiber, D., Razumovskiy, V. I., Peil, O. E., Matson, T. P., Schuh, C. A. & Romaner, L., 26 Jul 2024, In: Acta materialia. 279.2024, 15 October, 11 p., 120215.

    Research output: Contribution to journal › Article › Research › peer-review

  9. Published

    Ab initio framework for deciphering trade-off relationships in multicomponent alloys

    Moitzi, F., Romaner, L., Ruban, A. V., Hodapp, M. & Peil, O. E., 16 Jul 2024, In: npj computational materials. 2024, 10, 16 p., 152.

    Research output: Contribution to journal › Article › Research › peer-review

  10. Published

    Unveiling the mechanism of deformation‑induced supersaturation

    Kormout, K. S., Romaner, L., Scheiber, D., Zeiler, S., Pippan, R. & Bachmaier, A., 2 Jul 2024, In: Scientific reports. 2024, 14, 7 p., 15247.

    Research output: Contribution to journal › Article › Research › peer-review

  11. Published

    High-Throughput First-Principles Calculations and Machine Learning of Grain Boundary Segregation in Metals

    Scheiber, D., Razumovskiy, V. I., Peil, O. E. & Romaner, L., 21 Jun 2024, In: Advanced engineering materials. 26.2024, 19, 18 p., 2400269.

    Research output: Contribution to journal › Article › Research › peer-review

  12. Published

    Hydrogen trapping in mixed carbonitrides

    Hammer, P., Romaner, L. & Razumovskiy, V. I., 10 Feb 2024, In: Acta materialia. 268.2024, 15 April, 18 p., 119754.

    Research output: Contribution to journal › Article › Research › peer-review

  13. Published

    Atomistic investigations of SiC polytypes and creation of machine learning interatomic potential

    Reichmann, A., Rajabzadeh, Z., Halkali, C., Hammer, R. & Romaner, L., 2024.

    Research output: Contribution to conference › Poster › Research › peer-review

  14. Published

    Automatic etch pit detection and characterization in KOH etch images of 4H-SiC using deep learning

    Holub, G., Hofer, S., Obermüller, T. & Romaner, L., 2024.

    Research output: Contribution to conference › Poster › Research › peer-review

  15. Published

    Development of a machine learning-based interatomic potential for silicon carbide (SiC) using atomic cluster expansion (ACE)

    Halkali, C., Holub, G., Rajabzadeh, Z. & Romaner, L., 2024.

    Research output: Contribution to conference › Poster › Research › peer-review

  16. Published

    Integrated approach to SiC crystal growth: Multiphysics modeling and chemistry assessment in PVT furnaces

    Ramadan, Z., Obermüller, T., Hammer, R. & Romaner, L., 2024.

    Research output: Contribution to conference › Poster › Research › peer-review

  17. 2023
  18. Published

    Machine learning mechanical properties of steel sheets from an industrial production route

    Millner, G., Mücke, M., Romaner, L. & Scheiber, D., Aug 2023, In: Materials. 30.2023, August, 11 p., 101810.

    Research output: Contribution to journal › Article › Research › peer-review

  19. E-pub ahead of print

    Interstitial segregation has the potential to mitigate liquid metal embrittlement in iron

    Ahmadian, A., Scheiber, D., Zhou, X., Gault, B., Romaner, L., Kamachali, R. D., Ecker, W., Dehm, G. & Liebscher, C., 8 Apr 2023, (E-pub ahead of print) In: Advanced materials. 35.2023, 28, 11 p., 2211796.

    Research output: Contribution to journal › Article › Research › peer-review

  20. E-pub ahead of print

    Phosphorus and transition metal co-segregation in ferritic iron grain boundaries and its effects on cohesion

    Mai, H. L., Cui, X.-Y., Scheiber, D., Romaner, L. & Ringer, S. P., 20 Mar 2023, (E-pub ahead of print) In: Acta materialia. 250.2023, 15 May, 17 p., 118850.

    Research output: Contribution to journal › Article › Research › peer-review

  21. Published

    Probing the composition dependence of residual stress distribution in tungsten-titanium nanocrystalline thin films

    Sinojiya, R. J., Paulachan, P., Falah Chamasemani, F., Bodlos, R., Hammer, R., Zalesak, J., Reisinger, M., Scheiber, D., Keckes, J., Romaner, L. & Brunner, R., 15 Feb 2023, In: Communications materials. 2023, 4, 12 p., 11.

    Research output: Contribution to journal › Article › Research › peer-review

  22. Published

    Enhancing mechanical properties of ultrafine-grained tungsten for fusion applications

    Wurmshuber, M., Doppermann, S., Wurster, S., Jakob, S., Balooch, M., Alfreider, M., Schmuck, K. S., Bodlos, R., Romaner, L., Hosemann, P., Clemens, H., Maier-Kiener, V. & Kiener, D., Feb 2023, In: International journal of refractory metals & hard materials. 111.2023, February, 7 p., 106125.

    Research output: Contribution to journal › Article › Research › peer-review

  23. Published

    Fully coupled segregation and precipitation kinetics model with ab initio input for the Fe-Au system

    Scheiber, D., Svoboda, J., Fischer, F.-D., Böhm, H. J. & Romaner, L., 1 Jan 2023, In: Acta materialia. 244.2023, 1 January, 11 p., 118577.

    Research output: Contribution to journal › Article › Research › peer-review

  24. Published

    Temperature dependence of solute segregation energies at W GBs from first principles

    Scheiber, D., Popov, M. N. & Romaner, L., 1 Jan 2023, In: Scripta materialia. 222.2023, 1 January, 5 p., 115059.

    Research output: Contribution to journal › Article › Research › peer-review

  25. Published

    Automatic detection of defects in KOH etch images of SiC single crystals using instance segmentation

    Holub, G., Hofer, S., Obermüller, T. & Romaner, L., 2023.

    Research output: Contribution to conference › Poster › Research

  26. Published

    DFT modelling of crystallographic defects in SiC polytypes

    Rajabzadeh, Z., Halkali, C., Hammer, R. & Romaner, L., 2023.

    Research output: Contribution to conference › Poster › Research

  27. Published

    Efficient descriptors and active learning for grain boundary segregation

    Dösinger, C. A., Hodapp, M., Peil, O., Reichmann, A., Razumovskiy, V. I., Scheiber, D. & Romaner, L., 2023, In: Physical review materials . 7.2023, 11, 11 p., 113606.

    Research output: Contribution to journal › Article › Research › peer-review

  28. Published

    Interatomic potentials with ab-initio accuracy for defect and growth simulations in SiC

    Halkali, C., Rajabzadeh, Z. & Romaner, L., 2023.

    Research output: Contribution to conference › Poster › Research › peer-review

  29. Published

    Modification of the Cu/W interface cohesion by segregation

    Bodlos, R., Scheiber, D., Spitaler, J. & Romaner, L., 2023, In: Metals : open access journal . 13.2023, 2, 16 p., 346.

    Research output: Contribution to journal › Article › Research › peer-review

  30. Published

    Structure and migration mechanisms of small vacancy clusters in Cu: A combined EAM and DFT study

    Fotopoulos, V., Mora-Fonz, D., Kleinbichler, M., Bodlos, R., Kozeschnik, E., Romaner, L. & Shluger, A. L., 2023, In: Nanomaterials. 13.2023, 9, 19 p.

    Research output: Contribution to journal › Article › Research › peer-review

  31. 2022
  32. Published

    Mechanical performance of doped W–Cu nanocomposites

    Wurmshuber, M., Burtscher, M., Doppermann, S., Bodlos, R., Scheiber, D., Romaner, L. & Kiener, D., 1 Nov 2022, In: Materials Science and Engineering A. 857.2022, 1 November, 12 p., 144102.

    Research output: Contribution to journal › Article › Research › peer-review

  33. Published

    Accurate ab initio modeling of solid solution strengthening in high entropy alloys

    Moitzi, F., Romaner, L., Ruban, A. V. & Peil, O., 24 Oct 2022, In: Physical review materials . 6.2022, 10, 18 p.

    Research output: Contribution to journal › Article › Research › peer-review

  34. Published

    The influence of chemistry on the interface toughness in a WTi-Cu system

    Alfreider, M., Bodlos, R., Romaner, L. & Kiener, D., 15 May 2022, In: Acta Materialia. 230.2022, 15 May, 13 p., 117813.

    Research output: Contribution to journal › Article › Research › peer-review

  35. Published

    Ca solubility in a BiFeO3‑based system with a secondary Bi2O3 phase on a nanoscale

    Haselmann, U., Radlinger, T., Pei, W., Popov, M. N., Spitaler, T., Romaner, L., Ivanov, Y. P., Chen, J., He, Y., Kothleitner, G. & Zhang, Z., 21 Apr 2022, In: Journal of physical chemistry C (C, Nanomaterials and interfaces). 126.2022, 17, p. 7696-7703 8 p.

    Research output: Contribution to journal › Article › Research › peer-review

  36. E-pub ahead of print

    Tuning mechanical properties of ultrafine-grained tungsten by manipulating grain boundary chemistry

    Wurmshuber, M., Jakob, S., Doppermann, S., Wurster, S., Bodlos, R., Romaner, L., Maier-Kiener, V. & Kiener, D., 19 Apr 2022, (E-pub ahead of print) In: Acta materialia. 232.2022, 15 June, 13 p., 117939.

    Research output: Contribution to journal › Article › Research › peer-review

  37. E-pub ahead of print

    The segregation of transition metals to iron grain boundaries and their effects on cohesion

    Mai, H. L., Cui, X.-Y., Scheiber, D., Romaner, L. & Ringer, S. P., 2 Apr 2022, (E-pub ahead of print) In: Acta materialia. 231.2022, 1 June, 18 p., 117902.

    Research output: Contribution to journal › Article › Research › peer-review

  38. Published

    Solubility and segregation of B in paramagnetic fcc Fe

    He, S., Scheiber, D., Jechtl, T., Moitzi, F., Peil, O., Romaner, L., Zamberger, S., Povoden-Karadeniz, E., Razumovskiy, V. I. & Ruban, A. V., 28 Feb 2022, In: Physical review materials . 6.2022, 2, 8 p., 023604.

    Research output: Contribution to journal › Article › Research › peer-review

  39. Published

    Energies and structures of Cu/Nb and Cu/W interfaces from density functional theory and semi-empirical calculations

    Bodlos, R., Fotopoulos, V., Spitaler, J., Shluger, A. L. & Romaner, L., 13 Feb 2022, In: Materialia. 21.2022, March, 15 p., 101362.

    Research output: Contribution to journal › Article › Research › peer-review

  40. Published

    Prediction of grain boundary chemistry in multicomponent Mo alloys with coupled precipitation and segregation kinetics simulations

    Scheiber, D., Povoden-Karadeniz, E., Kozeschnik, E. & Romaner, L., 1 Feb 2022, In: Acta materialia. 224.2022, 1 February, 8 p., 117482.

    Research output: Contribution to journal › Article › Research › peer-review

  41. Published

    Solute drag assessment of grain boundary migration in Au

    Suhane, A., Scheiber, D., Popov, M., Razumovskiy, V. I., Romaner, L. & Militzer, M., 1 Feb 2022, In: Acta materialia. 224.2022, 1 February, 9 p., 117473.

    Research output: Contribution to journal › Article › Research › peer-review

  42. Published

    Bond strength between TiN coating and microstructural constituents of a high speed steel determined by first principle calculations

    Gsellmann, M., Scheiber, D., Klünsner, T., Zalesak, J., Zhang, Z., Leitner, H., Mitterer, C., Ressel, G. & Romaner, L., 1 Jan 2022, In: Acta materialia. 222.2022, 1 January, 9 p., 117439.

    Research output: Contribution to journal › Article › Research › peer-review

  43. Published

    Applications of Data Driven Methods in Computational Materials Design

    Dösinger, C. A., Spitaler, T., Reichmann, A., Scheiber, D. & Romaner, L., 2022, In: Berg- und hüttenmännische Monatshefte : BHM. 167-2022, 1, p. 29-35 7 p.

    Research output: Contribution to journal › Article › Research › peer-review

  44. 2021
  45. E-pub ahead of print

    Iron-rich talc as air-stable platform for magnetic two-dimensional materials

    Matkovic, A., Ludescher, L., Peil, O. E., Sharma, A., Gradwohl, K.-P., Kratzer, M., Zimmermann, M., Genser, J., Fisslthaler, E., Knez, D., Gammer, C., Lugstein, A., Bakker, R. J., Romaner, L., Zahn, D. R. T., Hofer, F., Salvan, G., Raith, J. & Teichert, C., 21 Dec 2021, (E-pub ahead of print) In: npj 2D materials and applications. 2021, 5, 9 p., 94.

    Research output: Contribution to journal › Article › Research › peer-review

  46. Published

    Impact of the segregation energy spectrum on the enthalpy and entropy of segregation

    Scheiber, D. & Romaner, L., Dec 2021, In: Acta materialia. 221.2021, December, 8 p., 117393.

    Research output: Contribution to journal › Article › Research › peer-review

  47. Published

    Stainless steel reveals an anomaly in thermal expansion behavior of severely deformed materials

    Renk, O., Enzinger, R. J., Gammer, C., Scheiber, D., Oberdorfer, B., Tkadletz, M., Stark, A., Sprengel, W., Pippan, R., Eckert, J., Romaner, L. & Ruban, A., 30 Nov 2021, In: Physical review materials . 5.2021, 11, 113609.

    Research output: Contribution to journal › Article › Research › peer-review

  48. Published

    Aluminum depletion induced by co-segregation of carbon and boron in a bcc-iron grain boundary

    Ahmadian, A., Scheiber, D., Zhou, X., Gault, B., Liebscher, C., Romaner, L. & Dehm, G., 14 Oct 2021, In: Nature Communications. 12, 1, p. 1-11 6008.

    Research output: Contribution to journal › Article › Research › peer-review

  49. Published

    Theoretical investigation of the 70.5° mixed dislocations in body-centered cubic transition metals

    Romaner, L., Pradhan, T., Kholtobina, A., Drautz, R. & Mrovec, M., 15 Sept 2021, In: Acta materialia. 217.2021, 15 September, 10 p., 117154.

    Research output: Contribution to journal › Article › Research › peer-review

  50. Published

    Coherent Transport from Molecular Dynamics

    Spitaler, T., Bedoya-Martínez, N., Romaner, L. & Hammer, R., Sept 2021.

    Research output: Contribution to conference › Poster › Research

  51. Published

    Ab initio investigation of the atomic volume, thermal expansion, and formation energy of WTi solid solutions

    Bodlos, R., Dengg, T., Ruban, A. V., Dehghani, M., Romaner, L. & Spitaler, J., Apr 2021, In: Physical review materials . 5, 4, p. 1-10 043601.

    Research output: Contribution to journal › Article › Research › peer-review

  52. Published

    Hydrogen segregation near a crack tip in nickel

    Drexler, A., He, S., Pippan, R., Romaner, L., Razumovskiy, V. I. & Ecker, W., 15 Mar 2021, In: Scripta materialia. 194.2021, 15 March, 5 p., 113697.

    Research output: Contribution to journal › Article › Research › peer-review

  53. Published

    An understanding of hydrogen embrittlement in nickel grain boundaries from first principles

    Mai, H. L., Cui, X.-Y., Scheiber, D., Romaner, L. & Ringer, S. P., 2021, In: Materials and Design. 2021, 212, p. 1-16

    Research output: Contribution to journal › Article › Research › peer-review

  54. Published

    Bayesian optimization of hubbard u’s for investigating InGaN superlattices

    Popov, M., Spitaler, J., Romaner, L., Bedoya-Martínez, N. & Hammer, R., 2021, In: Electronic materials. 2021, 2, p. 370-381

    Research output: Contribution to journal › Article › Research › peer-review

  55. Published

    CALPHAD assessment of the Ti-W system including experimental and ab-initio data

    Spitaler, T. & Romaner, L., 2021.

    Research output: Contribution to conference › Poster › Research

  56. 2020
  57. E-pub ahead of print

    The influence of alloying on Zn liquid metal embrittlement in steels

    Scheiber, D., Prabitz, K. M., Romaner, L. & Ecker, W., 9 Jun 2020, (E-pub ahead of print) In: Acta Materialia. 195.2020, 15 August, p. 750-760 11 p.

    Research output: Contribution to journal › Article › Research › peer-review

  58. 2018
  59. Published

    Atomistic investigations on the role of dislocations and interfaces for the mechanical and physical properties of metallic alloys and inorganic-organic heterostructures

    Romaner, L., 2018

    Research output: Thesis › Habilitation thesis › peer-review

  60. 2011
  61. Published

    A Momentum Space View of the Surface Chemical Bond

    Berkebile, S., Ules, T., Puschnig, P., Romaner, L., Koller, G., Fleming, A., Emtsev, K., Seyller, T., Draxl, C., Netzer, F. & Ramsey, M., 2011, In: Physical chemistry, chemical physics : PCCP. 13, p. 3604-3611

    Research output: Contribution to journal › Article › Research › peer-review

  62. Published

    Epitaxy of Organic Nano-Fibers on Sheet Silicates - A Growth Model Based on Experiments and Simulations

    Simbrunner, C., Nabok, D., Hernandez-Sosa, G., Oehzelt, M., Djuric, T., Resel, R., Romaner, L., Puschnig, P., Draxl, C., Salzmann, I., Schwabegger, G., Watzinger, I. & Sitter, H., 2011, In: Journal of the American Chemical Society. 133, p. 3056-3062

    Research output: Contribution to journal › Article › Research › peer-review

  63. Published

    Orbital tomography: Deconvoluting photoemission spectra of organic molecules

    Puschnig, P., Reinisch, E.-M., Ules, T., Koller, G., Subatch, S., Ostler, M., Romaner, L., Tautz, F. S., Draxl, C. & Ramsey, M., 2011, In: Physical review : B, Condensed matter and materials physics. 84, p. 235427-1-235427-8

    Research output: Contribution to journal › Article › Research › peer-review

  64. Published

    Review on the EFDA programme on tungsten materials technology and science

    Rieth, M., Boutard, J. L., Dudarev, S. L., Ahlgren, T., Antusch, T., Baluc, N., Barthe, M.-F., Bequart, C. S., Ciupinski, L., Correia, J. B., Domain, C., Fikar, J., Fortuna, E., Fu, C.-C., Gaganidze, E., Galán, T. L., García-Rosales, C., Gludovatz, B., Greuner, C. & Heinola, K. & 33 others, Holstein, N., Juslin, N., Koch, F., Krauss, W., Kurzydlowski, K. J., Linke, P. J., Linsmeier, C., Luzginova, N., Maier, H., Martínez, M. S., Missiaen, J. M., Muhammed, M., Munoz, A., Muzyk, M., Nordlund, K., Nguyen-Manh, D., Norajitra, P., Opschoor, J., Pintsuk, G., Pippan, R., Ritz, G., Romaner, L., Rupp, D., Schäublin, R., Schlosser, J., Uytdenhoven, I., van der Laan, J. G., Veleva, L., Ventelon, L., Wahlberg, S., Willaime, F., Wurster, S. & Yar, M. A., 2011, In: Journal of nuclear materials. 417, 1, p. 463-367

    Research output: Contribution to journal › Article › Research › peer-review

  65. 2010
  66. Published

    Computational Approaches Towards Organic Thin-Film Growth

    Nabok, D., Romaner, L., Puschnig, P. & Ambrosch-Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  67. Published

    Deviations and polarity of [100] dislocations in bcc metals

    Schöck, G. & Romaner, L., 2010, In: Philosophical magazine : Letters. 90, p. 385-391

    Research output: Contribution to journal › Article › Research › peer-review

  68. Published

    Effect of Rhenium on the Dislocation Core Structure in Tungsten

    Pippan, R., Romaner, L. & Draxl, C., 2010, In: Physical review letters. p. 195503-195503

    Research output: Contribution to journal › Article › Research › peer-review

  69. Published

    Stacking-fault energies for Cu, Ag, and Au from density-functional theory

    Li, H., Romaner, L., Pippan, R. & Ambrosch-Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  70. Published

    The role of non-local correlations for the cohesive properties of the coinage metals

    Romaner, L., Ren, X., Scheffler, M. & Ambrosch-Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  71. Published

    The Role of van der Waals Interactions in Organic Adsorbates and Organic/Inorganic Interfaces

    Tkatchenko, A., Romaner, L., Hofmann, O. T., Zojer, E., Draxl, C. & Scheffler, M., 2010, In: MRS Bulletin. 35, p. 435-442

    Research output: Contribution to journal › Article › Research › peer-review

  72. 2009
  73. Published

    Density Functional Theory Including Van der Waals Interactions: Application to Coinage Metals and Metal-Organic Hybrid Systems

    Romaner, L., Nabok, D., Puschnig, P., Zojer, E., Scheffler, M. & Ambrosch-Draxl, C., 2009.

    Research output: Contribution to conference › Poster › Research › peer-review

  74. Published

    Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

    Romaner, L., Nabok, D., Puschnig, P., Zojer, E. & Ambrosch-Draxl, C., 2009, In: New journal of physics. 11, p. 053010-053010

    Research output: Contribution to journal › Article › Research › peer-review

  75. 2008
  76. Published

    Ab-initio Calculations of Screw Dislocations in Tungsten and Tungsten-Rhenium Alloys

    Romaner, L., 2008.

    Research output: Contribution to conference › Poster › Research › peer-review

  77. Published

    The dielectric constant of self-assembled monolayers

    Romaner, L., Heimel, G., Ambrosch-Draxl, C. & Zojer, E., 2008, In: Advanced functional materials. p. 3999-4006

    Research output: Contribution to journal › Article › Research › peer-review

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