Accelerated ab initio molecular dynamics: plastic deformation in ceramics
Title: Accelerated ab initio molecular dynamics: plastic deformation in ceramics
SNIC Project: LiU-compute-2020-45
Project Type: LiU Compute
Principal Investigator: Davide Sangiovanni <>
Affiliation: Linköpings universitet
Duration: 2020-12-01 – 2021-12-01
Classification: 10304


Density functional molecular dynamics is used to identify fundamental atomistic and electronic mechanisms that underlie brittleness and tougheness in transition-metal nitride superlattices as a function of temperature. The project is a theoretical and experimental collaboration between LiU and TU Wien. Acknowledged financial support: VINN Excellence Center Functional Nanoscale Materials (FunMat-2) Grant 2016–05156, Olle Engkvist Foundation, Austrian Academy of Sciences, ‎ÖAW, via the DOC fellowship and KUWI grant from TU Wien. During 2019-2020, I published 15 papers. My PhD student (Victor Gervilla) will defend during December 2020. My master student (Gabriel Ryden) will present his master during November 2020. Both theses (PhD and Master) are based on the use of LiU-local computational resources. SNIC and LiU resources are acknowledged in all publications. 1. Almyras et al Semi-empirical force-field model for the Ti1–xAlxN (0 ≤ x ≤ 1) system Materials 12, 215 (2019) 2. Ferrari et al First-principles characterization of reversible martensitic transformations PhysRevB 99, 094107 (2019) 3. Jamnig et al Atomic-scale diffusion rates during growth of thin metal films on weakly-interacting substrates SciRep 9, 6640 (2019) 4. Sangiovanni Mass transport properties of quasiharmonic vs. anharmonic transition-metal nitrides Thin Solid Films 688, 137297 (2019) 5. Edström et al TiN film growth on misoriented TiN grains with simultaneous low-energy bombardment: Restructuring leading to epitaxy Thin Solid Films 688, 137380 (2019) 6. Kindlund et al A review of the intrinsic ductility and toughness of hard transition-metal nitride alloy thin films Thin Solid Films 688, 137479 (2019) 7. Sangiovanni et al Superioniclike diffusion in an elemental crystal: bcc Titanium PhysRevLett 123, 105501 (2019) 8. Mei et al Adsorption-controlled growth and properties of epitaxial SnO films PhysRevMater 3, 105202 (2019) 9. Edström et al Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides J Vac Sci Technol A 37, 061508 (2019) 10 D. Smirnova et al Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior Physical Review Materials 4, 013605 (2020) 11. Sangiovanni et al Strength, transformation toughening and fracture dynamics of rocksalt-structure Ti1–xAlxN (0 ≤ x ≤ 0.75) alloys Physical Review Materials 4, 033605 (2020) 12. Mei et al Adaptive hard and tough mechanical response in single-crystal B1 VNx ceramics via control of anion vacancies Acta Materialia 192, 78 (2020) 13. Kakanakova et al Nanoscale phenomena ruling deposition and intercalation of AlN at the graphene/SiC interface Nanoscale 12, 19470 (2020) 14. Gervilla et al Anomalous versus normal room-temperature diffusion of metal adatoms on graphene The Journal of Physical Chemistry Letters 11, 8930 (2020) 15. Kakanakova et al MOCVD of AlN on epitaxial graphene at extreme temperatures CrystEngComm, 2020, (in press) DOI: 10.1039/D0CE01426E 16. Gervilla (PhD), LiU press, 2020, Metal film growth on weakly interacting substrates: multiscale modelling 17. Ryden (Master) 2020, Ab initio lattice dynamics and anharmonic effects in refractory rocksalt structure TaN ceramic