Atomistic modeling and simulation of nanocomposite thin films

• Applicants: Professor Dr. Bernd Meyer; Dr. Matous Mrovec
• Subject Area: Thermodynamics and Kinetics as well as Properties of Phases and Microstructure of Materials
• Term: from 2007 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 45258471

• Final Report Year: 2016

Final Report Abstract

The overall goal of the project was to investigate the structure-property relationships in nanocomposite hard coatings by means of atomistic simulations. In the first funding period we developed a physically-based bottom-up approach for derivation of reliable quantitative models of interatomic interactions from first-principles electronic structure calculations. This coarse-graining approach is universally applicable to elements and compounds with covalent (e.g., C, Si, Si-C), mixed ionic-covalent (e.g., Si-N, Ti-N), and mixed metallic-covalent (e.g., transition metals and their carbides) types of bonding and enables to construct non-orthogonal and orthogonal tightbinding schemes as well as closely related bond-order potentials. In the second funding period, we further validated the constructed models and applied them in simulations of bulk crystalline and amorphous phases as well as of interfaces between them in order to gain a better insight and understanding of the relation between structural and mechanical properties of the nanocomposites. Based on these simulations it was found that the developed models are able to describe well behavior of crystalline materials but cannot capture fully quantitatively properties of the amorphous phases. To ameliorate these problems several modifications of the existing models were proposed and tested. Full implementation of these advancements is being carried out in continuation projects.

Publications

• Modelling Simul. Mater. Sci. Eng. 19 (2011) 074002
  Z. Chen, M. Mrovec, P. Gumbsch
  
• Phys. Rev. B 84 (2011) 155119
  A. Urban, M. Reese, M. Mrovec, C. Elsässer, B. Meyer
  
• Phys. Rev. B 84 (2011) 155120
  E. R. Margine, A.N. Kolmogorov, M. Reese, M. Mrovec, C. Elsässer, B. Meyer, R. Drautz, D.G. Pettifor
  
• Phys. Rev. Lett. 106 (2011) 246402
  M. Mrovec, D. Nguyen-Manh, C. Elsässer, P. Gumbsch
  
• MRS Bulletin 37 (2012) 493
  L. Pastewka , M. Mrovec , M. Moseler , P. Gumbsch
  
• Modelling Simul. Mater. Sci. Eng. 22 (2014) 034002
  Yi-Shen Lin, M. Mrovec, V. Vitek
  
• Phys. Rev. B 91 (2015) 054109
  J. Gehrmann, D. G. Pettifor, A. N. Kolmogorov, M. Reese, M. Mrovec, C. Elsässer, R. Drautz