Title:	Molecular dynamics simulations of mass transport and phase transitions in ceramic and intermetallic systems
DNr:	SNIC 2019/3-191
Project Type:	SNIC Medium Compute
Principal Investigator:	Ivan Petrov <ivape@ifm.liu.se>
Affiliation:	Linköpings universitet
Duration:	2019-04-01 – 2020-04-01
Classification:	10304
Homepage:	https://www.ifm.liu.se/materialphysics/thinfilm/research/computational_materials_s/molecular-dynamics-resear/index.xml
Keywords:

Abstract

We perform DFT-based ab initio molecular dynamics simulations (AIMD) and classical molecular dynamics simulations to study bulk and surface diffusion, nucleation, interaction with environmental gases, phase segregation, phase transitions, and electronic properties of ceramic and intermetallic systems. Non-equilibrium (accelerated) AIMD simulations (using a method that we have implemented in VASP) are used to retrieve the rate of rare events. Using SNIC resources, during last year we have published 8 papers in peer-reviewed journals. SNIC resources have been acknowledged. Other 4 manuscripts are under consideration for publication. 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)