Accelerated ab initio molecular dynamics: plastic deformation in ceramics
Title: |
Accelerated ab initio molecular dynamics: plastic deformation in ceramics |
DNr: |
SNIC 2021/23-693 |
Project Type: |
SNIC Small Storage |
Principal Investigator: |
Davide Sangiovanni <davide.sangiovanni@liu.se> |
Affiliation: |
Linköpings universitet |
Duration: |
2022-01-01 – 2023-01-01 |
Classification: |
10304 |
Keywords: |
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Abstract
Machine-learning interatomic potentials (CMD) and density-functional ab initio molecular dynamics (AIMD) 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 and includes a large part of activities of FunMat II consortium.
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, I published 12 papers. 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 electronconcentration
Materials & Design 209, 109932 (2021)
11. Levämäki et al Predicting properties of hard-coatingalloys using ab-initio and machine learning methods
NPJ Comp Materials (2021) (accepted)
12. Koutna et al Atomistic Mechanisms Underlying
Plasticity and Crack Growth in Ceramics: A Case Study of AlN/TiN Superlattices (submitted to Acta Materialia)
http://dx.doi.org/10.2139/ssrn.3957210
13. Gervilla (PhD), LiU press, 2020, Metal film growth on weakly interacting substrates: multiscale modelling
14. Ryden (Master) 2020, Ab initio lattice dynamics and anharmonic effects in refractory rocksalt structure TaN
ceramic