Monday, 2nd Nov

Diffusion in concentrated alloys (Chair: Ralf Drautz)

3 pm – 3:15 pm

Opening: Tilmann Hickel

3:15 pm – 4:15 pm

Anton Van der Ven: First-principles statistical mechanics of diffusion, magnetism and interstitial-solute interactions in disordered alloys

4:15 pm – 5:15 pm

Marcel Sluiter: Kinetically driven ordering in phase separating alloys

5:15 pm – 6:15 pm

Dallas Trinkle: Variational Principle for Mass Transport

6:15 pm – 6:30 pm

General discussion

Tuesday, 3rd Nov

Diffusion and precipitation  (Chair: Frédéric Soisson)

3 pm – 4 pm

John Ågren: Modelling diffusion during precipitate growth in concentrated multicomponent alloys

4 pm – 5 pm

Helena Zapolsky: Multiscale modelling of precipitation kinetics in the presence of elastic effects in alloys

5 pm – 6:15 pm

Thomas Schuler / Maylise Nastar (Dual presentation): KineCluE: a kinetic cluster expansion formalism to compute transport coefficients   / A thermodynamic formulation of semi-coherent precipitation from atomic scale data

6:15 pm – 6:30 pm


Wednesday, 4th Nov

Precipitation evolution (Chair: Tilmann Hickel)

3 pm – 4 pm

Rebecca Janisch: Hydrogen-enhanced decohesion at grain boundaries in ferritic steels

4 pm – 5 pm

Sergiy Divinski: Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys

5 pm – 5:30 pm

Tobias Stegmüller: Multi-scale Cluster Dynamics modelling of Guinier-Preston zone formation in binary Al-Cu alloys

5:30 pm – 6 pm

Eunan McEniry: Thermodynamics and kinetics of precipitation in compositionally complex metallic alloys

6 pm – 6:30 pm

General discussion

Thursday, 5th Nov

Precipitation thermodynamics  (Chair: Jörg Neugebauer)

3 pm – 3:30 pm

Jan Janßen / Osamu Waseda / Marvin Poul: Outcome of hands-on sessions on structure dectection and decohesion using pyiron notebooks

3:30 pm – 4:30 pm

Igor Abrikosov: Temperature‐dependent lattice dynamics in ab initio simulations of precipitation thermodynamics

4:30 pm – 5 pm

Lin Qin: An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulations

5 pm – 6 pm

Matthias Militzer: Coupling atomistic simulations to phase field modelling of microstructure evolution

6 pm – 6:25 pm

General discussion

6:25 pm – 6:30 pm

Closing remarks: Jörg Neugebauer

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