Comparison of various schemes to determine the Young’s modulus of disordered carbon nanomembranes compared to crystalline graphene

The determination of mechanical properties such as the Young’s modulus provides an important means to compare classical molecular dynamics simulations with materials. In this respect, ultra-thin materials hold several challenges: their volume is ambiguous, and different methods to determine a stress–strain relation deliver different results in particular for disordered systems. Using the example of carbon nanomembranes we discuss three common approaches to the problem and show that stress–strain simulations following experimental setups deliver correct results if adjusted carefully. We provide step-by-step instructions how to perform trustworthy simulations. • Determination of Young’s modulus for disordered carbon materials. • Method is general and can be applied to other disordered materials. • Explanation why certain methods fail. • Detailed explanation how to incorporate in software LAMMPS.