An adaptive multi-temperature isokinetic method for the RVE generation of particle reinforced heterogeneous materials, Part I: Theoretical formulation and computational framework

Abstract

A new computational generation method for high-fidelity representative volume elements (RVEs) composed of particle reinforced materials is proposed, being coined AMINO (Adaptive Multi-temperature Isokinetic Method). This geometrical time-driven molecular dynamic method can effectively deal with several types of particles and microstructure descriptors, accounting for two main innovative features: (1) an adaptive time integration step scheme and (2) a multi-temperature isokinetic thermostat. The method does not require cumbersome parameters to be calibrated and can handle periodic boundary conditions, typically employed in designing and modeling heterogeneous materials. It fulfills the requirements to be integrated into the recent paradigm of data-driven material design frameworks and opens new avenues to create new materials. Part I of this paper is focused on the theoretical formulation of the proposed method and its computational implementation. Part II is dedicated to the statistical analysis and the numerical assessment of the method for the computationally generated microstructures.