Accelerated ab initio molecular dynamics: plastic deformation in ceramics
Title: |
Accelerated ab initio molecular dynamics: plastic deformation in ceramics |
DNr: |
LiU-2019-39 |
Project Type: |
LiU Compute |
Principal Investigator: |
Davide Sangiovanni <davide.sangiovanni@liu.se> |
Affiliation: |
Linköpings universitet |
Duration: |
2019-11-28 – 2020-12-01 |
Classification: |
10304 |
Keywords: |
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Abstract
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 2018-2019 the PI and members of this project published 20 papers (SNIC resources are acknowledged)
1. Edström et al
Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys
Acta Mater. 144, 376 (2018)
2. Sangiovanni 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
PhysRevB 97, 035406 (2018)
3. Sangiovanni
Inherent toughness and fracture mechanisms of refractory transition-metal nitrides via density-functional molecular dynamics
Acta Mater. 151, 11 (2018)
4. Sangiovanni
Copper adatom, admolecule transport, and island nucleation on TiN(001) via ab initio molecular dynamics
ApplSurfSci 450, 180 (2018)
5. Sangiovanni et al
Ab initio molecular dynamics of atomic-scale surface reactions: insights into metal-organic chemical vapor deposition of AlN on graphene
PhysChemChemPhys 20, 17751 (2018)
6. Gambino et al
Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles
PhysRevB 98, 064105 (2018)
7. Ekholm et al
Assessing the SCAN functional for itinerant electron ferromagnets
PhysRevB 98, 094413 (2018)
8. Mosyagin et al
Effect of dispersion corrections on ab initio predictions of graphite and diamond properties under pressure
PhysRevB 98, 174103 (2018)
9. Almyras et al
Semi-empirical force-field model for the Ti1–xAlxN (0 ≤ x ≤ 1) system
Materials 12, 215 (2019)
10. Ferrari et al
First-principles characterization of reversible martensitic transformations
PhysRevB 99, 094107 (2019)
11. Jamnig et al
Atomic-scale diffusion rates during growth of thin metal films on weakly-interacting substrates
SciRep 9, 6640 (2019)
12. Sangiovanni et al
Mass transport properties of quasiharmonic vs. anharmonic transition-metal nitrides
Thin Solid Films 688, 137297 (2019)
13. 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)
14. 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)
15. Ferrari et al
Reconciling Experimental and Theoretical Data in the Structural Analysis of Ti–Ta Shape-Memory Alloys
Shape Memory & Superelast. 5, 6 (2019)
16. Ferrari et al
Phase transitions in titanium with an analytic bond-order potential
Model. Simul. Mater. Sci. Eng. 27, 085008 (2019)
17. Ferrari et al
Discovery of ω-free high-temperature Ti-Ta-Xshape memory alloysfrom first-principles calculations
PhysRevMater 3, 103605 (2019)
18. Sangiovanni et al
Superioniclike diffusion in an elemental crystal: bcc Titanium
PhysRevLett 123, 105501 (2019)
19. Mei et al
Adsorption-controlled growth and properties of epitaxial SnO films
PhysRevMater 3, 105202 (2019)
20. 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)