典型文献
Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo2Ga2C
文献摘要：
Mo2Ga2C 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 Mo2Ga2C were investigated by first-principles.Using the"bond stiffness"model,the strongest covalent bonding(1162 GPa)was formed between Mo and C atoms in Mo2Ga2C,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 Mo2Ga2C,which was confirmed by indentation without any cracks.The high-temperature heat capacity and thermal expansion of Mo2Ga2C 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.
文献关键词：
中图分类号：
作者姓名：
Xinxin QI;Weilong YIN;Sen JIN;Aiguo ZHOU;Xiaodong HE;Guangping SONG;Yongting ZHENG;Yuelei BAI
作者机构：
National Key Laboratory of Science and Technology on Advanced Composites in Special Environments and Center for Composite Materials and Structures,Harbin Institute of Technology,Harbin 150080,China;School of Materials Science and Engineering,Henan Polytechnic University,Jiaozuo 454003,China
文献出处：
引用格式：
[1]Xinxin QI;Weilong YIN;Sen JIN;Aiguo ZHOU;Xiaodong HE;Guangping SONG;Yongting ZHENG;Yuelei BAI-.Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo2Ga2C)[J].先进陶瓷（英文版）,2022(02):273-282
A类：
Mo2Ga2C
B类：
Density,functional,theory,predictions,mechanical,behaviour,thermal,properties,well,experimental,hardness,bilayer,new,MAX,stacking,possible,unusual,To,understand,this,unique,structure,promote,future,applications,chemical,bonding,thermodynamic,were,investigated,by,first,principles,Using,stiffness,model,strongest,covalent,GPa,was,formed,between,atoms,while,weakest,two,atomic,layers,different,from,other,typical,phases,ratio,lower,than,indicating,high,damage,tolerance,fracture,toughness,which,confirmed,indentation,without,any,cracks,temperature,heat,capacity,expansion,calculated,framework,quasi,harmonic,approximation,Because,metal,like,electronic,excitation,contribution,became,more,significant,increasing,above
AB值：
0.548038
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