Special Session 9
COMPUTATIONAL/THEORETICAL MODELING OF DIFFUSION KINETICS IN MATERIALS (SS9)

Traditionally diffusion has been investigated mainly via experiment. In recent years, computational modeling has shown strong power in the prediction of diffusion in various materials, particularly with the development of density functional theory and the machine learning techniques. Other simulation methods such as CALPHAD and phasefield modeling are developing fast for modeling diffusion. Thus, this session focuses on the latest developments in diffusion modeling and simulation.

Diffusion simulation techniques (but not be limited to):

• Density functional theory
• Molecular dynamics
• Theoretical/phenomelogical models
• CALPHAD
• Phase-field models
• Machine learning techniques

ORGANISER(S):

• 

  Dr. Xi Zhang University of Stuttgart, Germany
  xi.zhang@imw.uni-stuttgart.de
  
  OPENING TALK:
  'HIERARCHICAL GENERATION OF TRANSFERABLE INTERATOMIC
  INTERACTIONS COUPLING CHEMICAL AND THERMAL DEGREES
  OF FREEDOM IN MULTICOMPONENT ALLOYS' ABSTRACT (PDF)

• 

  Prof. Liang Qi University of Michigan,
  USA
  qiliang@umich.edu
  

• 

  Prof. Penghui Cao University of California,
  USA
  caoph@uci.edu
  
  INTRODUCTORY TALK:
  'VACANCY DIFFUSION BARRIER SPECTRUM AND DIFFUSION
  CORRELATION IN MULTICOMPONENT ALLOYS' ABSTRACT (PDF)

• 

  Prof. Anton Van Der Ven University of California Santa Barbara,
  USA
  avdv@engineering.ucsb.edu 

PUBLICATION:

• 

  DEFECT AND DIFFUSION FORUM
  by Trans Tech. Publications
  Cited in SCOPUS and Google Scholar
  https://www.scientific.net/DDF/Details

INVITED SPEAKER(S):

• 

  ‘A UNIFIED THERMODYNAMIC FRAMEWORK: FROM EQUILIBRIUM
  AND NONEQUILIBRIUM TO ZENTROPY, CROSS PHENOMENA, AND
  APPLICATIONS IN AI AND AI SAFETY’ Prof. Zi-Kui Liu
  Pennsylvania State University,
  USA
  ABSTRACT (PDF)

• 

  'PHASE-FIELD MODEL OF DIFFUSIONAL PROCESSES INVOLVING BOTH
  STOCHIOMETRIC AND SOLUTION PHASES'Prof. Long-Qing Chen
  PSU,
  USA
  ABSTRACT (PDF)

• 

  'AB INITIO MACHINE-LEARNING UNVEILS STRONG ANHARMONICITY IN
  NON-ARRHENIUS SELFDIFFUSION OF TUNGSTEN'Prof. Blazej Grabowski
  University Stuttgart,
  Germany
  ABSTRACT (PDF)

• 

  ‘ATOMIC DIFFUSION IN MAGNETIC METALLIC ALLOYS VIA
  AB-INITIO BASED SPIN-ATOMIC MONTE CARLO SIMULATIONS’Prof. Chu-Chun Fu
  CEA-Saclay,
  France
  ABSTRACT (PDF)

• 

  ‘PHYSICS‑INFORMED AI FOR THERMODYNAMICS AND KINETICS’Prof. Jörg Neugebauer
  MPI-SusMat,
  Germany
  ABSTRACT (PDF)

• 

  ‘HIGH-THROUGHPUT STYLE SCREENING FOR
  DESIRED ELECTRODE MICROSTRUCTURES’ Prof. Hui-Chia Yu
  Michigan State University,
  USA
  ABSTRACT (PDF)

• 

  ‘A UNIFIED UNDERSTANDING OF THE EFFECTS OF
  MOBILE INTERSTITIALS ON VACANCY DIFFUSION’ Prof. Shigenobu Ogata
  Osaka University,
  Japan
  ABSTRACT (PDF)

• 

  ‘PREDICTIVE ATOMISTIC MODELING OF DIFFUSION AND
  SOLIDIFICATION IN METALS AND ALLOYS’ Prof. Rodrigo Freitas
  MIT,
  USA
  

• 

  ‘VOIDS OR STACKING-FAULT TETRAHEDRA INDUCED BY DIFFUSION
  AND LOCAL CHEMICAL VARIATIONS IN HIGH ENTROPY ALLOYS’Prof. Fei Gao
  University of Michigan,
  USA
  ABSTRACT (PDF)

• 

  ‘ACCELERATING FIRST-PRINCIPLES PREDICTIONS OF THERMODYNAMICS
  AND DIFFUSION IN COMPLEX CONCENTRATED ALLOYS’Prof. Anirudh Raju Natarajan
  EPFL,
  Switzerland
  ABSTRACT (PDF)

• 

  Prof. Lijun Zhang
  Central South University,
  China
  

• 

  ‘THE SORET AND SEEBECK EFFECTS AND DENDRITE GROWTH IN
  METAL-ANODE BATTERIES’Prof. Peter Voorhees
  Northwestern University,
  USA
  ABSTRACT (PDF)

• 

  'ELUCIDATING GRAIN-BOUNDARY–DRIVEN IONIC CONDUCTION IN
  PEROVSKITE SOLID ELECTROLYTES VIA 4D-STEM AND MULTIMODAL
  SPECTROSCOPY'Prof. Xiaoqing Pan
  University of California,
  USA
  ABSTRACT (PDF)