Electronegativity identification of novel superhard materials

Area of Science:

• Materials Science
• Solid State Chemistry
• Crystallography

Background:

• Predicting material hardness is crucial for designing new substances.
• Existing models often lack a microscopic basis for hardness prediction.

Purpose of the Study:

• To introduce a new microscopic model for predicting crystal material hardness using electronegativity.
• To validate the model's effectiveness on known materials and explore new superhard material candidates.

Main Methods:

• Development of a new microscopic model based on bond electronegativity.
• Application of the model to analyze the bond composition of carbon boron nitride (c-BC(2)N) materials.
• Qualitative distinction of bond types that can form superhard materials.

Main Results:

• Electronegativity is shown to be an effective predictor of crystal material hardness.
• The model accurately confirms the bond composition of the experimentally observed c-BC(2)N phase (N(C-C):N(B-N):N(B-C):N(C-N) = 3:3:1:1).
• The model successfully distinguishes between bonds that can and cannot form superhard materials.

Conclusions:

• Bond electronegativity serves as a reliable indicator of a bond's electron-holding energy and intrinsic hardness.
• The developed model provides a pathway for exploring and screening novel superhard materials through elemental combination analysis.