- Our Capabilities
- Specialty Builders
- Analysis and Properties
- Mechanical/Thermal Properties
- Phonon - Thermodynamic Properties
- Transition State Search
- P3C Polymer Property Prediction using Correlations
- LAMMPS-Thermal conductivity
- Embedded Atom Potentials
- MedeA Surface Tension
- Compute Engines
- Climbing Length Scales
- Application Notes
- Atomistic Simulations of Multi-Phase Systems
- MedeA ICME seminar
- Users Group Meeting 2015
Strength of Ni Grain Boundary and the Effect of Boron
Interfaces are present in most materials and have a large impact on mechanical properties such as stiffness and yield strength. Given that the properties of an interface can radically change by the presence of even minute amounts of impurities, it is of great interest to predict the effect of segregated atoms at interfaces.
As systematic experimental information on the impact of specific defect types on the grain boundary strength is hard to obtain, computational modelling is of great help.
In the present document, we will investigate the segregation of boron to a Σ5 Ni (001) twist grain boundary, and the resulting effect on the Ni grain boundary strength. It is known from experiments that B has in fact a strengthening effect in Ni based alloys.