Figure 3
Exploring the stability of LiF under stress: A dual analysis reveals the material’s response to mechanical manipulation. In (a), the energy-strain plot displays the total energy changes with applied shear strain \(\varepsilon _{12}=\varepsilon _{21}\), while (b) depicts the equation of state, i.e., the energy variations versus volume deformation ratio \(V/V_0\) (\(V_0\) is the volume at the equilibrium). The black line represents DFT results used for training, while the blue, green, and red lines illustrate the energy predictions made by the ReaxFF from Yun et al.44, Wang et al.46, and the proposed new reparameterization, respectively. The simulation snapshot above each plot illustrates the frontal view of the crystal at two extreme deformation cases, with the dashed black line indicating the minimal energy unit cell. Notice that green and blue lines are mostly overlapped in the reported pictures.
