Thermodynamics and structural properties of CaO: A molecular dynamics simulation study

Area of Science:

• Materials Science
• Computational Chemistry
• Thermodynamics

Background:

• Calcium oxide (CaO) is a vital material with applications in refractories, cement, and advanced ceramics.
• Accurate thermodynamic data for CaO, especially at high temperatures, is essential for industrial processes but challenging to obtain experimentally.

Purpose of the Study:

• To perform a detailed theoretical investigation of calcium oxide (CaO) in both solid and liquid phases.
• To determine the melting temperature and enthalpy of fusion for CaO.
• To establish a reliable theoretical basis for calculating CaO thermodynamic properties in experimentally inaccessible temperature ranges.

Main Methods:

• Employed a combination of classical and ab initio molecular dynamics simulations.
• Utilized an empirical Born-Mayer-Huggins potential for modeling CaO interactions.
• Validated simulation results against experimental data and density functional theory (DFT) calculations.

Main Results:

• The Born-Mayer-Huggins potential accurately represents CaO in solid and liquid states.
• Successfully determined the melting temperature and enthalpy of fusion for CaO.
• Achieved consistency between predicted thermodynamic properties and existing experimental and database values.

Conclusions:

• The employed simulation methodology provides a robust and accurate approach for studying CaO thermodynamics.
• The theoretical results offer a new, reliable basis for thermodynamic property calculations of CaO.
• This study enhances understanding of CaO behavior at extreme temperatures, bridging experimental limitations.