Temperature-dependent properties of transition metal nitrides and carbides via equilibrium and non-equilibrium quantum molecular dynamics
Title: Temperature-dependent properties of transition metal nitrides and carbides via equilibrium and non-equilibrium quantum molecular dynamics
SNIC Project: SNIC 2019/3-518
Project Type: SNIC Medium Compute
Principal Investigator: Valeriu Chirita <vio@ifm.liu.se>
Affiliation: Linköpings universitet
Duration: 2019-11-01 – 2020-11-01
Classification: 20501


We use density-functional-based ab initio molecular dynamics (AIMD) to determine the electronic and mechanical properties of transition metal nitrides and carbides as a function of temperature. Given the limitations on the time-scales accessible via highly computationally-demanding AIMD simulations, a non-equilibrium technique (accelerated AIMD) that we have recently developed is employed to efficiently achieve accurate quantitative evaluation of the rate of rare events, such as dislocation glide and point-defect formation and migration. We are currently modelling crack formation, dislocation glide, nanoindentation and compression of nanopillars for transition metal nitride and carbide systems via AIMD. Using the resources provided by SNIC, during 2018 and 2019 we have published 10 papers in peer-reviewed journals. SNIC resources have been employed for all these projects and acknowledged in all publications. 1. Edström, Sangiovanni ..., Chirita Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys Acta Materialia 144, 376 (2018) 2. Sangiovanni, Mei, Edström, Hultman, Chirita, et al. Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands Physical Review B 97, 035406 (2018) 3. Sangiovanni Inherent toughness and fracture mechanisms of refractory transition-metal nitrides via density-functional molecular dynamics Acta Materialia 151, 11 (2018) 4. Sangiovanni Copper adatom, admolecule transport, and island nucleation on TiN(001) via ab initio molecular dynamics Applied Surface Science 450, 180 (2018) 5. Sangiovanni, Gueorguiev, Kakanakova Ab initio molecular dynamics of atomic-scale surface reactions: insights into metal-organic chemical vapor deposition of AlN on graphene Physical Chemistry Chemical Physics 20, 17751 (2018) 6. Mosyagin, Gambino, Sangiovanni et al. Effect of dispersion corrections on ab initio predictions of graphite and diamond properties under pressure Physical Review B 98, 174103 (2018) 7. Sangiovanni et al Superioniclike diffusion in anelemental crystal: bcc Titanium Physical Review Letters 123, 105501 (2019) 8. Sangiovanni Mass transport properties of quasiharmonic vs. anharmonic transition-metal nitrides Thin Solid Films (2019) 9. Kindlund, Sangiovanni et al A review of the intrinsic ductility and toughness of hard transition-metal nitride alloy thin films Thin Solid Films (2019) 10. Edström, Sangiovanni, ... Chirita TiN film growth on misoriented TiN grains with simultaneous low-energy bombardment: Restructuring leading to epitaxy Thin Solid Films (2019) 11 Jamnig, Sangiovanni, Abadias, Sarakinos Atomic-scale diffusion rates during growth of thin metal films on weakly-interacting substrates Scientific Reports 9, 6640(2019) 12. Ferrari, Sangiovanni et al. First-principles characterization of reversible martensitic transformations Physical Review B 99, 094107 (2019) 13. Almyras, Sangiovanni, Sarakinos Semi-empirical force-field model for the Ti1–xAlxN (0 ≤ x ≤ 1) system Materials 12, 215 (2019) 14. Mei ... Sangiovanni et al. Adsorption-controlled growth and properties of epitaxial SnO films Physical Review Materials (2019) (in press) 15. Edström, Sangiovanni ... Chirita Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides Journal of Vacuum Science Technology A (2019) (in press)