Predictive phase formation in high-entropy diborides with first-principles calculations

Key Points

• The aim is to accurately predict the formation of single-phase high-entropy diborides.
• Employed first-principles calculations to analyze material properties and phase stability.
• Conducted simulations to evaluate various elemental combinations.
• Assessed the likelihood of single-phase formation in high-entropy diborides.
• Identified conditions under which stable single-phase high-entropy diborides can form.
• Determined that certain combinations of elements significantly enhance stability.
• Outlined potential material applications based on enhanced properties.