AFLOW-CCE for the thermodynamics of ionic materials

Area of Science:

• Computational materials science
• Materials chemistry
• Solid-state physics

Background:

• Standard density functional theory (DFT) approximations exhibit limited accuracy for predicting thermodynamic stability in ionic materials like oxides and nitrides, with average errors of several hundred meV/atom.
• Accurate thermodynamic stability predictions are crucial for data-driven computational materials design.

Purpose of the Study:

• To present the AFLOW-CCE software as a simple yet accurate solution for materials stability assessments.
• To illustrate the computational capabilities of AFLOW-CCE for oxides and nitrides.
• To reduce the deviations between theoretical predictions and experimental data.

Main Methods:

• Utilizing the coordination corrected enthalpies (CCE) method, which parametrizes DFT errors based on coordination numbers and cation oxidation states.
• Applying the AFLOW-CCE software to existing oxide data and new nitride data.
• Automating corrections for oxides and nitrides within the AFLOW ecosystem.

Main Results:

• The AFLOW-CCE implementation significantly reduces prediction errors for oxides and nitrides.
• Deviations between theoretical predictions and experimental results are reduced to approximately 25 meV/atom, aligning with the room temperature thermal energy scale.
• The method provides accurate thermodynamic stability assessments.

Conclusions:

• The AFLOW-CCE method offers a robust and accurate approach for predicting the thermodynamic stability of ionic materials.
• The freely available AFLOW-CCE module simplifies materials stability assessments, requiring only structural inputs.
• This advancement facilitates more reliable computational materials design.