An energy-based approach for calculating near-tip elastoplastic stress field at the atomistic scale
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The semiconductor research industry is crucial for innovations in computing, the Internet of Things, and solar energy among many other fields. Enhancement of semiconducting processor efficiency involves precise fabrication of nanometer-thin silicon and silica wafer films. Understanding fracture mechanics at a small scale is essential to identify local and global parameters influencing crack growth in such manufacturing techniques (like Ion-cut). The fracture mechanics of such processes rely on measuring the near-tip stress field in most general cases. In molecular statics simulations, the virial stress is traditionally used for monocrystalline materials but may be unreliable for multi-atomic amorphous materials like silica. Thus, Singh et al. proposed utilizing a linear mapping function for strain calculation. To calculate the stress field, the elasticity tensor was multiplied with strain, assuming the validity of LEFM. In this present work, the deformation mapping method is extended to calculate the stress field without assuming LEFM. In molecular mechanics simulations, the obtainable energy is the Gibbs free energy which contains potential energy, entropy, pressure etc. However, as the temperature becomes very small, it is able to approximate the strain energy. In the present work, the Gibbs free energy of a silicon sample is utilized to calculate the near-tip stress field. The molecular statics simulation is run using SW inter-atomic potential at a strain rate of 0.00001 /ps. At the critical state, the stress calculated from the energy approach has a higher magnitude near the crack tip compared to those from LEFM assumptions thereby suggesting the incorporation of plasticity. However, further away from the crack tip, this difference dissipates. The method of this work can be easily extended to amorphous multi-atom systems like silica.