ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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15 161. Bond-order potentials for TiC: Theory and Parametrization of Ti and C.
 171. Transition path sampling of nucleation during solidification in metals.
2. Obtaining reaction coordinates of nucleation during solidification in Ni3Al.
 181. Ternary Ni-Re-Va cluster expansion as a basis for kinetic Monte Carlo simulations.
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 121. Numerical simulation of spin fluctuations in materials science: magnetic bond-order potentials and hybrid...
13 141. From inter-atomic forces to stress fields at a crack tip - incorporating the results of atomistic calculations...
2. Nucleation in Ni-Al alloys: An atomistic study.
 151. Stability of the shape memory effect and transformation temperatures in Ti-Ta-X alloys.
2. Transition path sampling of seeded nucleation during solidification in Nickel.
3. Systematic development of analytic bond-order potentials for W, Re and Os.
4. Data-driven assessment of the transferability of effective interatomic potentials.
 161. Modelling diffusion in non-dilute Ni-Re alloys: A combined kinetic Monte Carlo and cluster expansion...
2. Lattice vacancy diffusion coefficients via non-equilibrium ab initio molecular dynamics.
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1920 211. Multi-soliton theory of matter in 1+1+2 dimensions.
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12 31. Micromechanical modeling of plasticity and damage in realistic microstructures.
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14 151. Ab initio simulation of diffusion and segregation of alloying elements.
2. Ab initio simulations of diffusion and segregation of alloying elements in the γ/γ'-microstructure...
3. Data-driven approach to accelerate the development of bond-order-potentials.
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 281. Third generation CALPHAD database from 0K up to 6000K for 17 pure elements and their compounds.
 291. Statistical approach for automated weighting of the experimental data and outlier detection.
 301. Third generation CALPHAD databases: new unary database and its application for re-assessment of binary...
 311. ESPEI for efficient database development, modification and uncertainty quantification: application to...
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 41. Transition path sampling of seeded nucleation during solidification in Nickel.
2. Third generation CALPHAD database from 0K up to 6000K for 17 pure elements and its compounds.
5 61. Simplified models of the electronic structure for structural and phase stability.
2. Combining high-throughput calculations and data-driven approach for models evaluation.
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1112 131. On the numerical evaluation of local curvature for diffuse interface models of microstructure evolution.
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 251. Thermodynamic calculations using OpenCalphad.
2. Prediction of large deformations in FCC Metals using crystal platicity phase-field method.
3. Effects of alloying elements on the H-embrittlement of a C segregated grain boundary in α-Fe.
4. Micromechanical modeling of additively manufactured 316L stainless steel.
5. Atomistic simulations of deformation in lamellar TiAl alloys.
6. Atomistic insight into the nucleation mechanism during solidification in Ni.
7. Characterization of tempered lath martensite using nanoindentation and inverse method.
8. Martensitic transformation in Ti-Ta: an ab-initio molecular dynamics approach.
9. Kinetic Monte Carlo simulations of vacancy diffusion in non-dilute Ni-X (X=Re,Ta,W) alloys.
10. Correlation of strain fluctuations in 3D glass and supercooled liquid.
11. Magnetic phase-field coupling.
12. Construction of structure and chemistry descriptors for machine-learning material properties.
13. Nucleation in Ni-Al alloys: An atomistic study.
14. Data-driven assessment of the transferability of effective interatomic potentials.
15. Shape-memory effect in polymers containing small molecules.
16. Transition path sampling of homogeneous nucleation in molybdenum.
17. Development of analytic bond-order potentials.
18. Driving force and interfacial energy of carbides in the Gr3 Steel by changing the element composition.
19. Impurity segregation in iridium grain boundaries.
20. Using machine learning methods to homogenise damage from micro- to macroscale.
21. Atomistic methods for calculation of micromagnetic parameters.
22. Micromechanical modelling of fatigue simulations using crystal plasticity and finite element method.
23. Micromechanical modelling of hydrogen diffusion in two phase steel.
24. Massively parallel Euler-Lagrangian method for elasto-plastic materials deformation.
25. Atomistic simulation of self-diffusion in bcc metals.
26. Multi phase field load-balancing for parallel molecular dynamics simulations.
27. The effect of spin fluctuations and atomic vibrations on the magnetic phase transition and the dynamical...
28. Phase-field Lattice-Boltzmann simulation of complex fluids.
29. Development of tight-binding and bond-order potential parameterizations for titanium.
2627 281. Automated CALPHAD assessment of Cu-Mg system with ESPEI and segmented regression model from 0K.
2. Statistical approach for automated weighting of the experimental data and outlier detection.
3. Third-generation thermodynamic database development using the ESPEI software: application to the Fe-Cr...
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 161. Micromechanical modeling of fatigue crack incubation and small crack growth in polycrystals.
 171. Numerical modeling of the influence of process conditions on hydrogen transport at microstructural level.
2. A phenomenological creep model for nickel-base single crystal superalloys at intermediate temperatures.
 181. A micromechanical modeling scheme to parameterize a loading-path- dependent hardening model for DC06...
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 231. Numerically efficient microstructure-based calculation of internal stresses in superalloys.
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 271. Numerical modeling of cyclic nano-indentation using Chaboche material model:.
28 291. On the application of crystal plasticity finite element method approach to the modeling of wear mechanisms.
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345 61. Effective Bond Energy Formalism in the multicomponent CALPHAD approach: an improvement of TCP phases...
2. Ab inito study of planar defects in Ni and Co base superalloys.
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1011 121. Atomistic modeling of segregation of alloying elements to twin boundaries in Ni3Al,(Ni,Co)3Al and Co3(Al,W).
2. Kinetic Monte Carlo simulations of vacancy diffusion in non-dilute Ni-X (X=Re,W,Ta) alloys.
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 171. Synthetic microstructure generation for additively manufactured superalloys.
 181. Texture evolution during uniaxial tensile test of additively manufactured 316L stainless steel.
2. Anomalous non-Schmid slip in B1 TaC.
3. Toughness and fracture mechanisms in hard refractory transition metal nitrides.
4. Role of reaction kinetics on surface and bulk structural evolution.
5. Using Hamiltonian Monte Carlo and machine learning to speed up sampling: application to classical spin...
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242526 271. Micro-mechanical modelling of additively manufactured 316L stainless steel.
2. Atomistic simulations of size effects in lamellar TiAl alloys.
3. Using machine learning methods to homogenise damage from micro- to macroscale.
4. Parameterization of a nonlocal crystal plasticity model for lath martensite using nanoindentation.
5. Micromechanical modeling of DP600 steel: From microstructure to the sheet metal forming process.
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1 21. Nickel-Cobalt-based superalloys: a call for experimental thermodynamic data.
3 41. Study of ternary and binary subsets of the Cr-Ni-Pd system.
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1516 171. Development of atomistic model for prediction of properties of binary Zr-Nb system.
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 11. Atomistically informed mesoscale modeling of fracture.
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5 61. Atomic cluster expansion for accurate and transferable interatomic potentials.
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 121. Gibbs energies databases provided by CALPHAD.
2. Data-driven methods in materials modeling.
 131. Full-field simulation of tempered martensite: Quenching, tempering and mechanical characterization.
 141. Application of crystal plasticity finite element method to the modeling of orthogonal cutting process.
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1920 211. Moderne Simulationsmetoden in Wärmebehandlung und Einsatz von Werkstoffen: Potential für Kupferwerkstoffe?.
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