README.md

Journal club

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 Fe_pAl_1−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