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Combined experimental and first-principles studies of structural and physical properties of beta-Ti3SiC2
Zhang, LQ; Sun, JR; Gao, X; Deng, TY; Cheng, ZY; Tai, PF; Chang, HL; Xie, EQ; Chen, JY; Xia, MX
2020
Source PublicationJOURNAL OF APPLIED PHYSICS
ISSN0021-8979
Volume128Issue:22Pages:-
Subtype期刊论文
AbstractMAX 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.
KeywordTOTAL-ENERGY CALCULATIONS AB-INITIO MAX-PHASES ELASTIC PROPERTIES IRRADIATION RESISTANCE MECHANICAL-PROPERTIES M(N+1)AX(N) PHASES TERNARY CARBIDES TI3SIC2 STABILITY
DOI10.1063/5.0029875
Indexed BySCI
Language英语
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/32752
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
2.Lanzhou Univ, Sch Phys Sci & Technol, Lanzhou 730000, Peoples R China
3.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
5.Nanyang Technol Univ, Sch Chem & Biomed Engn, Singapore 637459, Singapore
Recommended Citation
GB/T 7714
Zhang, LQ,Sun, JR,Gao, X,et al. Combined experimental and first-principles studies of structural and physical properties of beta-Ti3SiC2[J]. JOURNAL OF APPLIED PHYSICS,2020,128(22):-.
APA Zhang, LQ.,Sun, JR.,Gao, X.,Deng, TY.,Cheng, ZY.,...&Xia, MX.(2020).Combined experimental and first-principles studies of structural and physical properties of beta-Ti3SiC2.JOURNAL OF APPLIED PHYSICS,128(22),-.
MLA Zhang, LQ,et al."Combined experimental and first-principles studies of structural and physical properties of beta-Ti3SiC2".JOURNAL OF APPLIED PHYSICS 128.22(2020):-.
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