Mo_(2)Ga_(2)C is a new MAX phase with a stacking Ga-bilayer as well as possible unusual properties.To understand this unique MAX phase structure and promote possible future applications,the structure,chemical bonding,...Mo_(2)Ga_(2)C is a new MAX phase with a stacking Ga-bilayer as well as possible unusual properties.To understand this unique MAX phase structure and promote possible future applications,the structure,chemical bonding,and mechanical and thermodynamic properties of Mo_(2)Ga_(2)C were investigated by first-principles.Using the“bond stiffness”model,the strongest covalent bonding(1162 GPa)was formed between Mo and C atoms in Mo_(2)Ga_(2)C,while the weakest Ga–Ga(389 GPa)bonding was formed between two Ga-atomic layers,different from other typical MAX phases.The ratio of the bond stiffness of the weakest bond to the strongest bond(0.33)was lower than 1/2,indicating the high damage tolerance and fracture toughness of Mo_(2)Ga_(2)C,which was confirmed by indentation without any cracks.The high-temperature heat capacity and thermal expansion of Mo_(2)Ga_(2)C were calculated in the framework of quasi-harmonic approximation from 0 to 1300 K.Because of the metal-like electronic structure,the electronic excitation contribution became more significant with increasing temperature above 300 K.展开更多
基金This work was supported by the National Natural Science Foundation of China(Grant Nos.51972080 and 51772077)the Shenzhen Science and Technology Program(Grant No.KQTD2016112814303055)the science foundation of National Key Laboratory of Science and Technology on Advanced Composites in Special Environments.
文摘Mo_(2)Ga_(2)C is a new MAX phase with a stacking Ga-bilayer as well as possible unusual properties.To understand this unique MAX phase structure and promote possible future applications,the structure,chemical bonding,and mechanical and thermodynamic properties of Mo_(2)Ga_(2)C were investigated by first-principles.Using the“bond stiffness”model,the strongest covalent bonding(1162 GPa)was formed between Mo and C atoms in Mo_(2)Ga_(2)C,while the weakest Ga–Ga(389 GPa)bonding was formed between two Ga-atomic layers,different from other typical MAX phases.The ratio of the bond stiffness of the weakest bond to the strongest bond(0.33)was lower than 1/2,indicating the high damage tolerance and fracture toughness of Mo_(2)Ga_(2)C,which was confirmed by indentation without any cracks.The high-temperature heat capacity and thermal expansion of Mo_(2)Ga_(2)C were calculated in the framework of quasi-harmonic approximation from 0 to 1300 K.Because of the metal-like electronic structure,the electronic excitation contribution became more significant with increasing temperature above 300 K.
