Structural, elastic, mechanical, electronic, damage tolerance, fracture toughness, and optical properties of Cr–Al–B MAB phases studied by first-principles calculations

• Published in: Journal of materials research 2023-03, Vol.38 (5), p.1396-1409
• Main Authors: Zou, Mingtai, Bao, Longke, Yang, Ancang, Duan, Yonghua, Peng, Mingjun, Cao, Yong, Li, Mengnie
• Format: Article
• Language: English
• Subjects: Applied and Technical Physics; Biomaterials; Chemistry and Materials Science; Damage tolerance; Debye temperature; Density functional theory; Dispersion curve analysis; Enthalpy; First principles; Fracture toughness; Heat transfer; High temperature; Inorganic Chemistry; Materials Engineering; Materials research; Materials Science; Mathematical analysis; Modulus of elasticity; Nanotechnology; Optical properties; Phases; Poisson's ratio; Thermal conductivity
• ISSN: 0884-2914; 2044-5326
• DOI: 10.1557/s43578-023-00899-w

The Cr–Al–B MAB phases are one of the many high-temperature ceramics currently under research. This study uses first-principles calculations based on density-functional theory to investigate the structural, mechanical, electronic, thermal, elastic, damage tolerance, fracture toughness, and optical properties of the Cr–Al–B MAB phases. Based on the calculated formation enthalpy and phonon dispersion curves it can be concluded that the Cr–Al–B MAB phases are mechanically, dynamically, and thermodynamically stable. The calculated Poisson’s ratio, Cauchy pressure, Pugh’s ratio, and fracture toughness indicate that the MAB phases in this study are all brittle. The three-dimensional structure and two-dimensional projection of the modulus of elasticity calculated in this paper show that the MAB phases of this study are anisotropic. The calculated Debye temperature and lattice thermal conductivity show that the Cr–Al–B MAB phases have good thermal conductivity. Based on the calculated optical properties, the MAB phases of this study are a good coating material. Graphical abstract