Programme
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Monday, 2nd Nov |
Diffusion in concentrated alloys (Chair: Ralf Drautz) |
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3 pm – 3:15 pm |
Opening: Tilmann Hickel |
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3:15 pm – 4:15 pm |
Anton Van der Ven: First-principles statistical mechanics of diffusion, magnetism and interstitial-solute interactions in disordered alloys |
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4:15 pm – 5:15 pm |
Marcel Sluiter: Kinetically driven ordering in phase separating alloys |
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5:15 pm – 6:15 pm |
Dallas Trinkle: Variational Principle for Mass Transport |
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6:15 pm – 6:30 pm |
General discussion |
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Tuesday, 3rd Nov |
Diffusion and precipitation (Chair: Frédéric Soisson) |
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3 pm – 4 pm |
John Ågren: Modelling diffusion during precipitate growth in concentrated multicomponent alloys |
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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 |
Discussion |
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Wednesday, 4th Nov |
Precipitation evolution (Chair: Tilmann Hickel) |
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3 pm – 4 pm |
Rebecca Janisch: Hydrogen-enhanced decohesion at grain boundaries in ferritic steels |
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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 |
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5:30 pm – 6 pm |
Eunan McEniry: Thermodynamics and kinetics of precipitation in compositionally complex metallic alloys |
|
6 pm – 6:30 pm |
General discussion |
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Thursday, 5th Nov |
Precipitation thermodynamics (Chair: Jörg Neugebauer) |
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3 pm – 3:30 pm |
Jan Janßen / Osamu Waseda / Marvin Poul: Outcome of hands-on sessions on structure dectection and decohesion using pyiron notebooks |
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3:30 pm – 4:30 pm |
Igor Abrikosov: Temperature‐dependent lattice dynamics in ab initio simulations of precipitation thermodynamics |
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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 |
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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 |