Combined experimental and first-principles studies of structural and physical properties of beta-Ti3SiC2

doi:10.1063/5.0029875

	Combined experimental and first-principles studies of structural and physical properties of beta-Ti3SiC2
	Zhang, Linqi 2,3,4; Sun, Jianrong 2,4; Gao, Xing 2,4; Deng, Tianyu 2,3,4; Cheng, Zhaoyi 2,4; Tai, Pengfei 4; Chang, Hailong 4; Xie, Erqing 3; Chen, Jinya 1; Xia, Mengxin 5
刊名	JOURNAL OF APPLIED PHYSICS
	2020-12-14
卷号	128 期号:22 页码:10
ISSN号	0021-8979
DOI	10.1063/5.0029875
通讯作者	Sun, Jianrong(sunjr@impcas.ac.cn)
英文摘要	MAX phase materials have shown a series of interesting, even sometimes unusual, properties and exhibited combined attributes of both metals and ceramics, which are due to their "layered ternary transition metal carbides" structures. In the process of studying the multistage phase transformation of 312-MAX phase materials, we found that there were some confusions and mistakes when describing the crystal structures of the beta-phase in the existing literature. In order to clarify their structural and physical properties, the beta-phase Ti3SiC2 materials have been prepared by using 500keV He2+-ion irradiation-induced phase transformation and examined by first-principles calculations and Rietveld analysis of grazing incidence x-ray diffraction patterns. Two accurate descriptions of the beta-Ti3SiC2 structure are given here. In order to avoid confusion again, it is recommended to use one of the two descriptions uniformly. In addition, some physical properties parameters of beta-Ti3SiC2 have been calculated and compared, which also confirmed the correctness of the structure description. Finally, the vacancy formation energies of beta-Ti3SiC2 have been predicted and discussed in detail from the points of phase stability and transformation for the first time. Published under license by AIP Publishing.
资助项目	National Natural Science Foundation of China (NNSFC)[12075293] ; Instrument Developing Project of the Chinese Academy of Sciences[E028341Y] ; Youth Innovation Promotion Association of the Chinese Academy of Sciences[2016365]
WOS关键词	TOTAL-ENERGY CALCULATIONS ; AB-INITIO ; MAX-PHASES ; ELASTIC PROPERTIES ; IRRADIATION RESISTANCE ; MECHANICAL-PROPERTIES ; M(N+1)AX(N) PHASES ; TERNARY CARBIDES ; TI3SIC2 ; STABILITY
WOS研究方向	Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000598506800002
资助机构	National Natural Science Foundation of China (NNSFC) ; Instrument Developing Project of the Chinese Academy of Sciences ; Youth Innovation Promotion Association of the Chinese Academy of Sciences
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/138423]
专题	中国科学院近代物理研究所
通讯作者	Sun, Jianrong
作者单位	1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 2.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China 3.Lanzhou Univ, Sch Phys Sci & Technol, Lanzhou 730000, Peoples R China 4.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 5.Nanyang Technol Univ, Sch Chem & Biomed Engn, Singapore 637459, Singapore
推荐引用方式 GB/T 7714	Zhang, Linqi,Sun, Jianrong,Gao, Xing,et al. Combined experimental and first-principles studies of structural and physical properties of beta-Ti3SiC2[J]. JOURNAL OF APPLIED PHYSICS,2020,128(22):10.
APA	Zhang, Linqi.,Sun, Jianrong.,Gao, Xing.,Deng, Tianyu.,Cheng, Zhaoyi.,...&Xia, Mengxin.(2020).Combined experimental and first-principles studies of structural and physical properties of beta-Ti3SiC2.JOURNAL OF APPLIED PHYSICS,128(22),10.
MLA	Zhang, Linqi,et al."Combined experimental and first-principles studies of structural and physical properties of beta-Ti3SiC2".JOURNAL OF APPLIED PHYSICS 128.22(2020):10.