A comprehensive investigation on the accuracy and efficiency of methods for melting temperature calculation using molecular dynamics simulations

Exploring the Coexistence Conditions and Intrinsic Relationships between Electrides, Superconductivity, Kagome Lattice, and Superionic Behaviors in Li–Ge Compounds

“…1 Figure 4(i) shows the g(r) at 1000 K, where the first peak retains some height while the heights of other peaks are significantly reduced, indicating increased disorder in the system. 1,51 It is evident that the DP model accurately reproduces the shape and position of the g(r) peaks obtained from the AIMD calculations, demonstrating the ability of the DP model to describe the solid, superionic, and liquid properties of the Li 5 Ge.…”

“…In contrast, Figure (h) presents the g ( r ) at 600 K, where all the peaks exhibit a reduction in height, indicating a decrease in the order of the crystal arrangements, corresponding to a superionic state Figure (i) shows the g ( r ) at 1000 K, where the first peak retains some height while the heights of other peaks are significantly reduced, indicating increased disorder in the system. , It is evident that the DP model accurately reproduces the shape and position of the g ( r ) peaks obtained from the AIMD calculations, demonstrating the ability of the DP model to describe the solid, superionic, and liquid properties of the Li 5 Ge.…”

“…The behavior of the Li 5 Ge- P 6/ mmm at pressures of 0, 50, and 100 GPa and temperatures ranging from 50 to 3000 K was analyzed using the MSD method ,, and real-time atomic motion trajectories. Figures (a-f) display the MSDs and atomic motion trajectories at pressures of 0 GPa and temperatures of 50, 500, and 1000 K, respectively.…”

“…Figures (c-d) presents the diffusion displacement of Ge atoms in the system at a temperature of 500 K, which still exhibits solid properties, with MSD data fluctuating around a constant. However, the MSDs of Li atoms show a linear relationship with time, increasing at higher temperatures, indicating the melting of Li atoms and a reduction in the degree of crystalline order within the Li 5 Ge system . This can be attributed to the lower mass of Li atoms compared to Ge atoms, which allows Li atoms to have higher energy at elevated temperatures, allowing them to overcome lattice barriers and break free from lattice constraints.…”

Superconductivity and superionic behaviors of Kagome lattices in Li–Si compounds under high pressure

“…Consequently, the probability of atomic collisions and separations increases, resulting in decreased short-range order and increased disorder. 51 Simultaneously, the continuously irregular thermal motion of the atoms causes constant changes in relative positions, altering the potential energy of the entire system. As the temperature and volume change up to the melting temperature ( T m ), the internal energy of the system undergoes an intense transformation, leading to the emergence of a liquid state.…”