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[CT131]

[02494] Equivariant Atomic Cluster Expansion for learning of tensor-valued quantities in atomistic systems

  • Session Date & Time : 5D (Aug.25, 15:30-17:10)
  • Type : Contributed Talk
  • Abstract : The framework of the recently proposed Atomic Cluster Expansion ((\text{ACE})) has been successfully used to learn computationally fast and accurate force fields of atomistic systems from data. In this talk, I will discuss the derivation of extensions of ACE to equivariant tensor-valued functions. I will demonstrate the application of these basis expansions to the fitting of configuration-dependent friction and diffusion coefficients of a Langevin equation to data obtained from DFT-based electronic friction calculations.
  • Classification : 74Bxx, 82m37, 65Dxx, 82Cxx, Machine Learning for molecular systems, Langevin equation, Symmetric Polynomials, equivariant descriptors
  • Author(s) :
    • Matthias Sachs (University of Birmingham)
    • Christoph Ortner (University of British Columbia)

[00925] Effects of temperature-dependent parameters on the reflection of thermoelastic waves under Moore-Gibson-Thomson heat conduction

  • Session Date & Time : 5D (Aug.25, 15:30-17:10)
  • Type : Contributed Talk
  • Abstract : This work discusses reflection of thermoelastic waves under Moore-Gibson-Thomson thermoelasticity theory which is generalized form of Green-Naghdi (GN) and Lord-Shulman (LS) theories. Owing to realistic scenario, an isotropic medium with temperature-dependent elastic parameters is considered to study the plane waves. To highlight the nature of physical fields under the theory, analytical result along with graphical representation for amplitude ratio and phase velocity for various waves are illustrated. Effects of empirical-index parameter and phase-lags are emphasized.
  • Classification : 74F05, 74A20, 74H40, 74A15
  • Author(s) :
    • Manushi Gupta (JK Lakshmipat University, Jaipur)

[00613] Phase-field systems coupled with large deformations

  • Session Date & Time : 5D (Aug.25, 15:30-17:10)
  • Type : Contributed Talk
  • Abstract : Multiphase dynamical systems coupled with finite strain are used for the mathematical description of many phenomena in soft matter physics and biology, such as swelling and wetting processes of gels. We derive a thermodynamically consistent framework to couple phase fields and mechanics in a gradient flow structure allowing for various dissipation mechanisms. Combining modeling tools, rigorous analytical considerations, and the construction of numerical implementations allows us to understand practical and technical details from different perspectives.
  • Classification : 74Fxx
  • Author(s) :
    • Leonie Schmeller (Weierstrass Institute)
    • Barbara Wagner (Weierstrass Institute)
    • Dirk Peschka (Weierstrass Institute)

[00865] A novel hybrid microphysical–rheological multiscale constitutive model of ferroelectrics

  • Session Date & Time : 5D (Aug.25, 15:30-17:10)
  • Type : Contributed Talk
  • Abstract : For describing mutually coupled dissipative processes in ferroelectrics, in particular ferroelectric domain switching and viscoelasticity, a hybrid micromechanical - rheological constitutive model is developed and embedded in the framework of a multiscale modeling approach. The mathematical theory is consistent against the background of rational thermodynamics and deals with two types of internal variables. The advanced modeling approach is applied to identify novel energy harvesting cycles exploiting dissipative effects, resulting in a major electric work output.
  • Classification : 74M25, 74F05, 74M05, 74N30, 74Q15
  • Author(s) :
    • Andreas Warkentin (University of Kassel)
    • Andreas Ricoeur (University of Kassel)