Pyiron notebooks from our journal club
Upcoming sessions:
- To be announced
List of random interesting topics:
- Measurement of grain boundary diffusion coefficient
List of candidate papers:
- Frenkel and Smit Chapter 9: Other Methods to Study Coexistence
- Frenkel and Smit Chapter 10: Free Energies of Solids
- Frenkel and Smit Chapter 12: Long-Range Interactions
- Frenkel and Smit Chapter 13: Biased Monte Carlo Schemes
- Frenkel and Smit Chapter 14: Accelerating Monte Carlo Sampling
- Frenkel and Smit Chapter 15: Tackling Time-Scale Problems
- Frenkel and Smit Chapter 16: Rare Events
- Frenkel and Smit Chapter 17: Dissipative Particle Dynamics
- Precipitate formation in aluminium alloys: Multi-scale modelling approach
- Intermediate structural evolution preceding growing BCC crystal interface in deeply undercooled monatomic metallic liquids
- Size- and temperature-dependent magnetization of iron nanoclusters
- Magnetic anisotropy of uniaxial ferromagnets near the Curie temperature
- Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations
- Orientation dependence of dislocation structure in surface grain of pure copper deformed in tension (experiment)
- Atomistic simulation of the generation of vacancies in rapid crystallization of metals
- Journey to the core of the Earth
- Temperature dependence of surface and grain boundary energies from first principles
- Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe–X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys
- Measuring Dynamic Structural Changes of Nanoparticles at the Atomic Scale Using Scanning Transmission Electron Microscopy (experiment)
- Solute/twin boundary interaction as a new atomic-scale mechanism for dynamic strain aging
- Nucleation of Dislocations in 3.9 nm Nanocrystals at High Pressure (experiment)
- Deformation induced grain boundary segregation in nanolaminated Al–Cu alloy
- Quantum versus thermal fluctuations in the fcc antiferromagnet: Alternative routes to order by disorder
- The key role played by dislocation core radius and energy in hydrogen interaction with dislocations
- Effect of vacancy creation and annihilation on grain boundary motion
- Materials property prediction using symmetry-labeled graphs as atomic position independent descriptors
- Ideal maximum strengths and defect-induced softening in nanocrystalline-nanotwinned metals
- The effect of large plastic deformation on elevated temperature mechanical behavior of dynamic strain aging Al-Mg alloys (experiment)
- Spectrum of grain boundary segregation energies in a polycrystal
- Effect of solutes on strength and ductility of Mg alloys
- Rearrangement of interstitial defects in alpha-Fe under extreme condition
- Solute drag and dynamic phase transformations in moving grain boundaries
- Small scale testing approach to reveal specific features of slip behavior in BCC metals (experiment)
- Large scale 3-dimensional atomistic simulations of screw dislocations interacting with coherent twin boundaries in Al, Cu and Ni under uniaxial and multiaxial loading conditions
- Quantified uncertainty in thermodynamic modeling for materials design
- Effect of non-Heisenberg magnetic interactions on defects in ferromagnetic iron
- Monte Carlo study of the phase diagram of disordered FepAl1−p alloys: A site-diluted isotropic Heisenberg model
- A percolation theory for designing corrosion-resistant alloys
- Impact of crystallography at Ni/NiAl interfaces on the nucleation of Ni3Al (experiment)
- Atomistic Insight into Hydrogen Trapping at MC/BCC-Fe Phase Boundaries: The Role of Local Atomic Environment
- Relative stability of Cu, Ag, and Pt at high pressures and temperatures from ab initio calculations
- Measuring simulated hydrogen diffusion in symmetric tilt nickel grain boundaries and examining the relevance of the Borisov relationship for individual boundary diffusion
Previous sessions:
- (May 31, 2023 10am CET) Machine learning surrogate models for prediction of point defect vibrational entropy
- (November 9, 2022 10am CET) Effect of large vacancy concentration on intrinsic and interdiffusion coefficients in B2-NiAl
- (October 28, 2022 2pm CEST) Quasi Newton preconditioner
- (October 28, 2022 10am CEST) Migration barriers and point defect complexes in B2–NiAl
- (November 10, 2021 10am CET) Pressure calculation in DFT Parti II
- (November 3, 2021 10am CET) Pressure calculation in DFT Parti I
- (October 27, 2021 10am CEST) Mean field approximation for magnetic free energy (to be confirmed)
- (October 6, 2021 10am CEST) Grain Boundaries and Solute Drag Part II
- (September 29, 2021 10am CEST) Grain Boundaries and Solute Drag Part I
- (September 15, 2021 10am CEST) Creation of dislocations
- (July 7, 2021 10am CEST) Characterization of interstitial sites Part II
- (June 30, 2021 10am CEST) Characterization of interstitial sites Part I
- (June 23, 2021 10am CEST) Predicting Point Defect Energies Part II
- (June 16, 2021 10am CEST) Predicting Point Defect Energies Part I
- (June 9, 2021 10am CEST) General Two- & Three-Body Potentials Part II
- (June 2, 2021 10am CEST) General Two- & Three-Body Potentials Part I
- (May 19, 2021 10am CEST) Automatic detection of interstitial sites Part III
- (May 12, 2021 10am CEST) Automatic detection of interstitial sites Part II
- (May 5, 2021 10am CEST) Automatic detection of interstitial sites Part I
- (March 24, 2021 10am CET) Automated discovery of a robust interatomic potential for aluminum Part II
- (March 17, 2021 10am CET) Automated discovery of a robust interatomic potential for aluminum Part I
- (February 24, 2021 10am CET) Equation of motion and the constraining field in ab initio spin dynamics Part II
- (February 10, 2021 10am CET) Equation of motion and the constraining field in ab initio spin dynamics Part I
- (February 3, 2021 10am CET) Thermodynamics and phase transitions in dissipative and active Morse chains Part II
- (January 27, 2021 10am CET) Thermodynamics and phase transitions in dissipative and active Morse chains Part I
- (January 20, 2021 10am CET) Critical exponent ν of the Ising model in three dimensions with long-range correlated site disorder analyzed with Monte Carlo techniques
- (January 13, 2021 2pm CET) Non-Arrhenius diffusion in bcc titanium: Vacancy-interstitialcy model
- (December 16, 2020, 2pm CET) Longitudinal magnetic fluctuations in Langevin spin dynamics Part II
- (December 9, 2020, 2pm CET) Longitudinal magnetic fluctuations in Langevin spin dynamics Part I
- (December 2, 2020 2pm CET) Understanding Gaussian Process Part II
- (November 25, 2020 2pm CET) Understanding Gaussian Process Part I
- (November 3, 2020) Vacancy detection
- (July 8, 2020) Resolving hydrogen atoms at metal-metal hydride interfaces
- (May 20, 2020) Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
- (March 12, 2020) Using metadynamics to explore complex free-energy landscapes