Young's modulus

Experimental E that is reported in the references is usually determined from the quasi-static loading (strain rate < 0.1/s) which is quite impossible to achieve in MD simulations. That’s why MD predicted E values are usually higher than experimental E values. One approach is to extrapolate the high strain rate MD modulus data to predict the low strain rate value. Check the paper that I mentioned in the previous email.

HTH.

Sanjib