Prediction of the melting curve and phase diagram for CaO using newly developed interatomic potentials

Mechanical and Thermal Behavior of Semiconducting Cadmium Oxide at High-Pressure

“… (MgO) up to 150 GPa [43], and for calcium oxide compound [44]. To our knowledge, this is the first theoretical prediction of the melting point Tm under compression for CdO material and still awaits experimental confirmations.…”

“…Since there is a correlation between the fracture toughness KIC and the hardness H in several covalent and ionic materials [16,17,[45][46][47], it is remarkable that the value (1.23 MPa.m 1/2 ) of KIC for CdO ( 6.58 GPa) is higher than the theoretical value 0.77 MPa.m 1/2 reported for the GaSb ( 4.68 GPa) [16]. In the other hand, it is lower than the theoretical value of 1.46 MPa.m 1/2 reported for CaO ( 14.8 GPa) [17], the value 1.39 MPa.m 1/2 reported for the scandium phosphide (ScP) semiconducting compound ( 12.9 GPa) [44], and the value 1.33 MPa.m 1/2 reported for the Silicium ( 11.7 GPa) [47]. Generally, the compounds with covalent bonding exhibit a relatively high hardness [48].…”

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

“…8(e) are obviously reduced and diminished, indicating a weakening of the crystal arrangement order within Li 5 Si- P 6/ mmm . 50 This weakening can be attributed to the fact that Li atoms, being lighter in mass than Si atoms, gain more energy at elevated temperatures. Consequently, Li atoms have a greater ability to overcome lattice barriers and escape from the crystal lattice.…”

“…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. 50 These findings suggest that Li 5 Si-P6/mmm exhibits not only superionic behaviors but also high-temperature properties.…”

“…The Li 5 Si-P6/mmm phase is selected for the analysis, where the behavior of the solid, superionic, and liquid states is studied at temperatures ranging from 600 K to 2800 K and pressures of 50 and 100 GPa using MSD and RDF methods. 3,5,50 Fig. 8(a)-(f) present the MSD and RDF at a pressure of 50 GPa and temperatures of 1600, 1800, 2000, and 2400 K, respectively.…”