Erik Fransson

Research

Erik’s research is primarily concerned with modeling the atomic dynamics of materials and their impact on macroscopic properties. This includes the application and develoment of methods for the prediction of X-ray and neutron scattering spectra. He is also strongly involved in the development of several of our software packages.

Education

• 2021: Doctorate in Physics; Chalmers University of Technology
  Atomic-scale investigation of interfacial structures in WC-Co at finite temperatures
  video of the defense

• 2019: Licentiate in Physics; Chalmers University of Technology
  Computational investigation of interface structure and composition in cemented carbides at finite temperatures

• 2014: M.Sc. in Applied Physics; Chalmers University of Technology
  Local and Global Ordering in Barium Zirconate, a Model Potential Study

• 2012: B.Sc. in Applied Physics; Chalmers University of Technology
  Magnetic and Chemical Contributions to Interface: A Monte Carlo Simulation Study

Publications

• calorine: A Python package for constructing and sampling neuroevolution potential models Permalink
  E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart
  Journal of Open Source Software 9, 6264 (2024)
• Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink
  P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
  arXiv:2409.16161 (2024)
• Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink
  E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
  Chemistry of Materials 36, 514 (2024)
• Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink
  E. Fransson, J. Wiktor, and P. Erhart
  ACS Energy Letters 9, 3947 (2024)
• Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink
  P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
  arXiv:2409.04430 (2024)
• Construction and sampling of alloy cluster expansions - A tutorial Permalink
  P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
  PRX Energy 3, 17409 (2024)
• Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink
  F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
  ACS Nano 17, 25565 (2023)
• Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink
  E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
  Chemistry of Materials 35, 8229 (2023)
• Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink
  J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
  Chemistry of Materials 35, 6737 (2023)
• Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink
  E. Fransson, J. Wiktor, and P. Erhart
  Journal of Physical Chemistry C 127, 13773 (2023)
• Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink
  E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
  Communications Physics 6, 173 (2023)
• Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures Permalink
  M. Gren, E. Fransson, M. Ångqvist, P. Erhart, and G. Wahnström
  Physical Review Materials 5, 033804 (2021)
• Extremely anisotropic van der Waals thermal conductors Permalink
  S. E. Kim, F. Mujid, A. Rai, F. Eriksson, J. Suh, P. Poddar, A. Ray, C. Park, E. Fransson, Y. Zhong, D. A. Muller, P. Erhart, D. G. Cahill, and J. Park
  Nature 597, 660 (2021)
• Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink
  J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
  Advanced Theory and Simulations 4, 2100217 (2021)
• Dynasor - A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations Permalink
  E. Fransson, M. Slabanja, P. Erhart, and G. Wahnström
  Advanced Theory and Simulations 4, 2000240 (2021)
• A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink
  J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
  Acta Materialia 211, 116893 (2021)
• Efficient construction of linear models in materials modeling and applications to force constant expansions Permalink
  E. Fransson, F. Eriksson, and P. Erhart
  npj Computational Materials 6, 135 (2020)
• Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink
  E. Fransson and P. Erhart
  Acta Materialia 196, 770 (2020)
• icet - A Python library for constructing and sampling alloy cluster expansions Permalink
  M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. Erhart
  Advanced Theory and Simulations 2, 1900015 (2019)
• Thermal conductivity in intermetallic clathrates: A first-principles perspective Permalink
  D. O. Lindroth, J. Brorsson, E. Fransson, F. Eriksson, A. Palmqvist, and P. Erhart
  Physical Review B 100, 19078 (2019)
• The hiphive package for the extraction of high-order force constants by machine learning Permalink
  F. Eriksson, E. Fransson, and P. Erhart
  Advanced Theory and Simulations 2, 1800184 (2019)
• Atomicrex - a general purpose tool for the construction of atomic interaction models Permalink
  A. Stukowski, E. Fransson, M. Mock, and P. Erhart
  Modelling and Simulation in Materials Science and Engineering 25, 23043 (2017)

Theses

• Magnetic and Chemical Contributions to Interface: A Monte Carlo Simulation Study Permalink
  M. Ångqvist, E. Fransson, E. Jedvik, and J. Lövgren, Bachelor′s Thesis (2012)