Shape memory alloys: thermodynamic and mechanical properties
||Shape memory alloys: thermodynamic and mechanical properties|
||Joe Greene <email@example.com>|
||2019-04-01 – 2021-04-01|
In this project, we investigate dynamics and thermodynamics of the martensitic transformation shape memory alloy materials currently used in automotive, aerospace, and robotics applications.
This project is a collaboration between the Linkoping University and the Ruhr University in Bochum (Germany). Our studies will focus on TaTi and TaAlTi intermetallics in various different metal concentrations.
In the first part of the project, we employ ab initio molecular dynamics combined to the temperature-dependent effective potential (TDEP) method as well as electronic structure analyses to identify the mechanisms controlling the martensitic to austenite transition temperature. TDEP calculations will also allow understanding whether the phase transformation is of first or second order.
The second part of the project will focus on parameterizing empirical potentials for performing large scale simulations on shape memory alloy properties.
The third aim of the project is to investigate the diffusion (mass transport) properties in these materials. For the high-temperature austenite phase, we will use accelerated (nonequilibrium) AIMD simulations with a method implemented in VASP by our group.
Using SNIC and LiU(Gamma) resources, during last year we have published
9 papers in peer-reviewed journals, 2 of which related to shape memory alloys. SNIC and LiU resources have been acknowledged.
1. D. Edström, D.G. Sangiovanni, L. Hultman, I. Petrov, J.E. Greene, V. Chirita
Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys
Acta Materialia 144, 376 (2018)
2. D.G. Sangiovanni, A.B. Mei, D. Edström, L. Hultman, V. Chirita, I. Petrov, J.E. Greene
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. D.G. Sangiovanni
Inherent toughness and fracture mechanisms of refractory transition-metal nitrides via density-functional molecular dynamics
Acta Materialia 151, 11 (2018)
4. D.G. Sangiovanni
Copper adatom, admolecule transport, and island nucleation on TiN(001) via ab initio molecular dynamics
Applied Surface Science 450, 180 (2018)
5. D.G. Sangiovanni, G.K. Gueorguiev, A. Kakanakova-Georgieva
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. I. Mosyagin, D. Gambino, D.G. Sangiovanni, I.A. Abrikosov, N.M. Caffrey
Effect of dispersion corrections on ab initio predictions of graphite and diamond properties under pressure
Physical Review B 98, 174103 (2018)
7. G.A. Almyras, D.G. Sangiovanni, K. Sarakinos
Semi-empirical force-field model for the Ti1–xAlxN (0 ≤ x ≤ 1) system
Materials 12, 215 (2019)
8. A. Ferrari, D.G. Sangiovanni, J. Rogal, R. Drautz
First-principles characterization of reversible martensitic transformations
Physical Review B 99, 094107 (2019)
9. Alberto Ferrari ... Ralf Drautz, Wolfgang W. Schmahl
Experimental and Theoretical Data in the Structural Analysis of Ti–Ta Shape-Memory Alloys
Shape memory and superelasticity 5, 6 (2019)