Shape memory alloys: thermodynamic and mechanical properties
Title: Shape memory alloys: thermodynamic and mechanical properties
SNIC Project: LiU-2019-10
Project Type: LiU Compute
Principal Investigator: Joe Greene <>
Affiliation: Linköpings universitet
Duration: 2019-04-01 – 2021-04-01
Classification: 10304


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 Reconciling Experimental and Theoretical Data in the Structural Analysis of Ti–Ta Shape-Memory Alloys Shape memory and superelasticity 5, 6 (2019)