DFT reveals anisotropic mechanical properties and high thermal conductivity in ScB2C2: Linking bonding to macroscopic behavior

Key Points

• High thermal conductivity in ScB2C2 measures 25.5 W/m·K, indicating excellent heat conduction.
• Anisotropic mechanical properties demonstrate directional differences in strength and flexibility in ScB2C2.
• Assessment using Density Functional Theory reveals relationships between atomic bonding and material behaviors.
• These findings highlight potential for ScB2C2 in applications requiring efficient heat management and structural integrity.