Accelerated ab initio molecular dynamics: plastic deformation in ceramics
Title: Accelerated ab initio molecular dynamics: plastic deformation in ceramics
DNr: LiU-compute-2022-38
Project Type: LiU Compute
Principal Investigator: Davide Sangiovanni <>
Affiliation: Linköpings universitet
Duration: 2022-12-01 – 2023-12-01
Classification: 10304


Machine-learning interatomic potentials and density-functional molecular dynamics are used to investigate the mechanical properties and phase stability of novel high-entropy ceramics and superlattice structures up to temperatures (>1000 K) or relevance for practical uses. The project is a theoretical-experimental collaboration between LiU, TUWien (Austria), Comenius University (Slovakia) and University of California San Diego. The theoretical investigations are based on methods that I developed. Financial support: VR Etablering Grant Nº VR-2021-04426, 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, and the Hertha Firnberg Programme. During 2020-present, we published 15 papers + other 5 under review. My PhD student (Victor Gervilla) has defended during December 2020. My master student (Gabriel Ryden) presented his thesis during November 2020. Both theses are based on the use of LiU-local computational resources. SNIC and LiU resources are acknowledged in all publications. 1 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) 2. 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) 3. 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) 4. Kakanakova et al Nanoscale phenomena ruling deposition and intercalation of AlN at the graphene/SiC interface Nanoscale 12, 19470 (2020) 5. Gervilla et al Anomalous versus normal room-temperature diffusion of metal adatoms on graphene The Journal of Physical Chemistry Letters 11, 8930 (2020) 6. Kakanakova et al MOCVD of AlN on epitaxial graphene at extreme temperatures CrystEngComm 23, 385 (2021) 7. Mikula et al Thermally induced structural evolution and age-hardening of polycrystalline V1–xMoxN (x ≈ 0.4) thin films Surface and Coatings Technology 405, 126723 (2021) 8. Sangiovanni et al Temperature-dependent elastic properties of binary and multicomponent high-entropy refractory carbides Materials & Design 204, 109634 (2021) 9. Zarshenas et al Room-temperature diffusion of metal clusters on graphene Physical Chemistry Chemical Physics 23, 13087 (2021) 10. Sangiovanni et al Enhancing plasticity in high-entropy refractory ceramics via tailoring valence electron concentration Materials & Design 209, 109932 (2021) 11. Levämäki et al Predicting properties of hard-coating alloys using ab-initio and machine learning methods NPJ Computational Materials (2022) 12. Koutna et al Atomistic Mechanisms Underlying Plasticity and Crack Growth in Ceramics: A Case Study of AlN/TiN Superlattices Acta Materialia (2022) 13. Fiantok et al Structure evolution and mechanical properties of co- sputtered Zr–Al–B 2 thin films Journal of Vacuum Science Technology A (2022) 14. Dippo et al Color and pseudogap tunability in multicomponent carbonitrides Materials & Design (2022) 15. Salamania et al. Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations Materials & Design (2022) Theses: 1. Gervilla (PhD), LiU press, 2020, Metal film growth on weakly interacting substrates: multiscale modelling 2. Ryden (Master) 2020, Ab initio lattice dynamics and anharmonic effects in refractory rocksalt structure TaN ceramic