Fig. 8: The uniaxial stress vs. strain of Ni under uniaxial tension along [001] using DP-Ni at 0 K.
From: An accurate and transferable machine learning interatomic potential for nickel
The red square points are the stress calculated by DFT under the corresponding strain. Allotropic phase transformation is induced upon a precipitous decrease in stress. The energy difference values represent the cumulative energy discrepancy of structures at points A and B as computed by the DP-Ni and DFT, respectively. The insert atomic configurations are labeled using CNA97 for FCC (blue) and HCP (yellow) local packing by OVITO96. The crystallographic orientation relationship for FCC-HCP is {100}FCC∥{0001}HCP and \(\left\langle 010\right\rangle\)FCC\(\parallel \left\langle 11\bar{2}0\right\rangle\)HCP.
