Title:	MD simulations of growth and microstructure evolution and catalytic properties of transition metal nitride and carbide thin films
DNr:	SNIC 2019/3-192
Project Type:	SNIC Medium Compute
Principal Investigator:	Joe Greene <jegreene@uiuc.edu>
Affiliation:	Linköpings universitet
Duration:	2019-04-01 – 2020-04-01
Classification:	10304
Homepage:	http://www.ifm.liu.se/materialphysics/thinfilm/research/computational_materials_s/molecular-dynamics-resear/index.xml
Keywords:

Abstract

We study the effects of N2 partial pressures, growth temperatures, and precursors ratios and energies on the growth modes of transition-metal nitride and carbide thin films via classical and DFT-based ab initio molecular dynamics (AIMD) simulations. We probe the effects of deposition parameters on competitive growth and identify representative grain boundary configurations in TM nitride polycrystals. In parallel, we combine experiments and lattice-dynamics ab initio simulations to investigate the effects of lattice vibrations on transition-metal nitride phase-stability, mechanical properties, and thermal conductivity. We also use AIMD simulations to investigate the catalytic properties of TM nitride and carbide surfaces. Applications include water, oxygen, CO2, and H2 splitting for renewable energy and sustainable environment applications. Using SNIC resources, during last year we have published 9 papers in peer-reviewed journals. SNIC 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)