Automated analysis and validation of interatomic potentials for application in Materials Science

• Applicants: Professor Dr. Ralf Drautz; Professor Dr. Jörg Neugebauer
• Subject Area: Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale
• Term: from 2018 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 405621217

• Final Report Year: 2023

Final Report Abstract

The structural and chemical complexity of engineering materials necessitates computational tools to describe and predict their properties on an atomistic modelling hierarchy, spanning from atomic interactions via the materials microstructure to the engineering scale. Thus, the atomistic modelling hierarchy spans about 12-15 orders of magnitude in length and time. Capturing this hierarchy is critical for scale-bridging modelling and its importance in modern research is evidenced by the fact that atomistic simulations today require a large fraction, if not the largest fraction, of the computing time of the world’s supercomputers and computing clusters. The atomistic modelling hierarchy itself comprises models of the interatomic interaction that are suitable for simulations with only a few atoms or several billion atoms. The disparity of length scales in atomistic simulations has led to a disparity of models for the interatomic interaction. It is often not clear which properties are consistently predicted by different models and for which properties the predictions differ significantly. Practitioners in the field have to rely on their experience, common sense and the GIGO (‘garbage in, garbage out’) principle, which in the context of atomistic simulations essentially states that one should not expect valid simulation results if the interatomic interaction model was not adequate for the simulation at hand. Given the importance of atomistic simulations, it is surprising how little work had been dedicated to a systematic comparison and validation of models of the interatomic interaction, where we use the term validation for the process of quantifying the properties of a specific model of the interatomic interaction and from this the demarcation of its application range. With this project we provided tools and measures to the community that enable a transferable validation of atomic interaction models and allow to quantify application range and transferability of specific models.

Publications

• Phase transitions in titanium with an analytic bond-order potential. Modelling and Simulation in Materials Science and Engineering, 27(8), 085008.
  Ferrari, Alberto; Schröder, Malte; Lysogorskiy, Yury; Rogal, Jutta; Mrovec, Matous & Drautz, Ralf
  
• The Basics of Electronic Structure Theory for Periodic Systems. Frontiers in Chemistry, 7.
  Kratzer, Peter & Neugebauer, Jörg
  
• Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering, 27(2), 025007.
  Lysogorskiy, Y.; Hammerschmidt, T.; Janssen, J.; Neugebauer, J. & Drautz, R.
  
• Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond. Physical Review B, 102(10).
  Swinburne, Thomas D.; Janssen, Jan; Todorova, Mira; Simpson, Gideon; Plechac, Petr; Luskin, Mitchell & Neugebauer, Jörg
  
• Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer. Physical Review B, 102(2).
  Drautz, Ralf
  
• Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems. Computational Materials Science, 184, 109891.
  Starikov, S.; Gordeev, I.; Lysogorskiy, Y.; Kolotova, L. & Makarov, S.
  
• A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science, 187, 110065.
  Zhu, Li-Fang; Janssen, Jan; Ishibashi, Shoji; Körmann, Fritz; Grabowski, Blazej & Neugebauer, Jörg
  
• Automated free-energy calculation from atomistic simulations. Physical Review Materials, 5(10).
  Menon, Sarath; Lysogorskiy, Yury; Rogal, Jutta & Drautz, Ralf
  
• Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Computational Materials, 7(1).
  Lysogorskiy, Yury; Oord, Cas van der; Bochkarev, Anton; Menon, Sarath; Rinaldi, Matteo; Hammerschmidt, Thomas; Mrovec, Matous; Thompson, Aidan; Csányi, Gábor; Ortner, Christoph & Drautz, Ralf
  
• pyiron – an Integrated Development Environment for ab initio Thermodynamics, Department Physik der Fakultät für Naturwissenschaften, Universität Paderborn, Paderborn, Germany, (2021)
  J. Janssen
  
• Efficient parametrization of the atomic cluster expansion. Physical Review Materials, 6(1).
  Bochkarev, Anton; Lysogorskiy, Yury; Menon, Sarath; Qamar, Minaam; Mrovec, Matous & Drautz, Ralf
  
• Multilayer atomic cluster expansion for semilocal interactions. Physical Review Research, 4(4).
  Bochkarev, Anton; Lysogorskiy, Yury; Ortner, Christoph; Csányi, Gábor & Drautz, Ralf
  
• Active learning strategies for atomic cluster expansion models. Physical Review Materials, 7(4).
  Lysogorskiy, Yury; Bochkarev, Anton; Mrovec, Matous & Drautz, Ralf
  
• Anharmonicity in bcc refractory elements: A detailed ab initio analysis. Physical Review B, 107(1).
  Srinivasan, Prashanth; Shapeev, Alexander; Neugebauer, Jörg; Körmann, Fritz & Grabowski, Blazej
  
• Atomic cluster expansion for Pt–Rh catalysts: From ab initio to the simulation of nanoclusters in few steps. Journal of Materials Research, 38(24), 5125-5135.
  Liang, Yanyan; Mrovec, Matous; Lysogorskiy, Yury; Vega-Paredes, Miquel; Scheu, Christina & Drautz, Ralf
  
• Atomic Cluster Expansion for Quantum-Accurate Large-Scale Simulations of Carbon. Journal of Chemical Theory and Computation, 19(15), 5151-5167.
  Qamar, Minaam; Mrovec, Matous; Lysogorskiy, Yury; Bochkarev, Anton & Drautz, Ralf
  
• Atomistic simulations of pipe diffusion in bcc transition metals. Acta Materialia, 260, 119294.
  Starikov, Sergei; Jamebozorgi, Vahid; Smirnova, Daria; Drautz, Ralf & Mrovec, Matous
  
• Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys. Physical Review Materials, 7(9).
  Yang, Jing; Kumar, K. B. Sravan; Todorova, Mira & Neugebauer, Jörg
  
• Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe x Si 1−x)13. Journal of Physics: Energy, 5(3), 034004.
  Mendive, Tapia Eduardo; Patrick, Christopher E.; Hickel, Tilmann; Neugebauer, Jörg & Staunton, Julie B.
  
• Simulating short-range order in compositionally complex materials. Nature Computational Science, 3(3), 221-229.
  Ferrari, Alberto; Körmann, Fritz; Asta, Mark & Neugebauer, Jörg
  
• Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations. npj Computational Materials, 10(1).
  Janssen, Jan; Makarov, Edgar; Hickel, Tilmann; Shapeev, Alexander V. & Neugebauer, Jörg
  
• Non-collinear magnetic atomic cluster expansion for iron. npj Computational Materials, 10(1).
  Rinaldi, Matteo; Mrovec, Matous; Bochkarev, Anton; Lysogorskiy, Yury & Drautz, Ralf