Maximizing the mechanical performance of Ti3AlC2-based MAX phases with aid of machine learning

被引：62

作者：

Duan, Xingjun ^{[1
]}

Fang, Zhi ^{[1
]}

Yang, Tao ^{[1
]}

Guo, Chunyu ^{[1
]}

Han, Zhongkang ^{[2
]}

Sarker, Debalaya ^{[3
]}

Hou, Xinmei ^{[1
]}

Wang, Enhui ^{[1
]}

机构：

[1] Univ Sci & Technol Beijing, Collaborat Innovat Ctr Steel Technol, Beijing Adv Innovat Ctr Mat Genome Engn, Beijing 100083, Peoples R China

[2] Fritz Haber Inst Max Planck Gesell, Faradayweg 4-6, D-14195 Berlin, Germany

[3] UGC DAE Consortium Sci Res, Univ Campus,Khandwa Rd, Indore 452001, India

来源：

JOURNAL OF ADVANCED CERAMICS | 2022年 / 11卷 / 08期

基金：

国家重点研发计划; 中国国家自然科学基金;

关键词：

Ti-3(Al(1-x)A(x))C-2; crystal graph convolution neural network (CGCNN) model; stability; mechanical properties; TOTAL-ENERGY CALCULATIONS; PHYSICAL-PROPERTIES; SOLID-SOLUTION; MICROSTRUCTURE; CERAMICS; CARBIDE; METALS;

D O I：

10.1007/s40145-022-0612-4

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Mechanical properties consisting of the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, etc., are key factors in determining the practical applications of MAX phases. These mechanical properties are mainly dependent on the strength of M-X and M-A bonds. In this study, a novel strategy based on the crystal graph convolution neural network (CGCNN) model has been successfully employed to tune these mechanical properties of Ti3AlC2-based MAX phases via the A-site substitution (Ti-3(Al(1-x)A(x))C-2). The structure-property correlation between the A-site substitution and mechanical properties of Ti-3(Al(1-x)A(x))C-2 is established. The results show that the thermodynamic stability of Ti-3(Al(1-x)A(x))C-2 is enhanced with substitutions A = Ga, Si, Sn, Ge, Te, As, or Sb. The stiffness of Ti3AlC2 increases with the substitution concentration of Si or As increasing, and the higher thermal shock resistance is closely associated with the substitution of Sn or Te. In addition, the plasticity of Ti3AlC2 can be greatly improved when As, Sn, or Ge is used as a substitution. The findings and understandings demonstrated herein can provide universal guidance for the individual synthesis of high-performance MAX phases for various applications.

引用

页码：1307 / 1318

页数：12

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