SiC纳米纤维/C/SiC复合材料拉伸行为的分子动力学研究

李丽丽; Xia Zhen-Hai; 杨延清; 韩明

doi:10.7498/aps.64.117101

摘要

本文采用分子动力学计算方法和Tersoff作用势研究了无定型碳(amorphous carbon, a-C) 涂层厚度对SiC纳米纤维/SiC纳米复合材料断裂方式及力学性能的影响. 分析结果发现, 随着涂层厚度的增加, 纳米纤维的平均应力集中系数下降, 即足够厚度涂层可以同时起到增强和补韧的作用. 当a-C涂层厚度t ≤ 0.3 nm时, 裂纹直接穿透纤维, 纳米复合材料表现出典型的脆性断裂方式; t = 4.0 nm时, 裂纹发生偏转, SiC纳米纤维发生拔出现象, 此时纳米复合材料的拉伸强度约为无涂层纳米复合材料的4倍, 断裂能则提高一个数量级. 计算结果表明, a-C涂层的厚度是SiC纳米纤维/SiC纳米复合材料中产生韧性机理的重要因素, 即传统微米级陶瓷基复合材料的增韧理论在纳米复合材料中仍适用. 研究结果可望为设计同时具有高强度、高韧性的陶瓷基纳米复合材料提供理论基础.

关键词:

Abstract

Fracture behavior and mechanical properties of SiC nanofiber (SiCNF) reinforced SiC nanocomposites as influenced by the thickness of amorphous carbon (a-C) coatings are studied via molecular dynamics simulations using Tersoff potential. To simulate the condition that a matrix crack arrives at the interface between matrix and coating, a pre-setting matrix crack is created. Results show that the tensile stress-strain curve of nanocomposites without and/or with thin a-C coatings (e.g., t≤ 0.3 nm) demonstrates an abrupt drop after achieving a maximum value, while nonlinear tails appear in the curves of nanocomposites with thick a-C coatings (e.g., t >2.0 nm). It is demonstrated that the SiCNF is penetrated by the matrix crack when it is uncoated and/or coated by a thin a-C layer (t ≤ 0.3 nm) and the nanocomposite fails in a typical brittle mode; whereas the crack deflection path changes and the SiCNF is pulled out from the matrix when the a-C coatings are thick enough (e.g., 4 nm), showing a different fracture mode in nanocomposites. Compared to nanocomposites without an a-C coating, the tensile strength of nanocomposites with a-C coating of 4.0 nm thickness is about four times higher, and the fracture energy increases around an order of magnitude. Furthermore, the average stress concentration factor for SiCNF in nanocomposites, defined as the ratio of tensile strength of single SiCNF to the average stress of the nanofiber in the composite when it is broken, is extracted and shows a decreasing trend with increasing coating thickness, indicating that a-C coating can therefore be expected to simultaneously enhance the tensile strength and fracture energy of the SiCNF/SiC nanocomposites. This work sheds light on the toughening mechanism in SiCNF/C/SiC nanocomposites where a-C coating plays a significant role, indicating that the toughening mechanism in conventional ceramic matrix composites on a microscale is still valid on a nanoscale. Simulation results suggest that coating thickness in material design is efficient for engineering SiCNF/SiC nanocomposites with high strength and toughness.

Keywords:

作者及机构信息

1.
福建工程学院, 材料科学与工程学院, 福州 350118;

2.
Department of Materials Science and Engineering， University of North Texas, Denton, TX 76203, USA;

3.
西北工业大学, 材料学院, 西安 710072

基金项目: 国家自然科学基金(批准号:51071125)和福建省中青年教师教育科研项目(批准号:JA14218)资助的课题.

Authors and contacts

1.
Department of Materials Science and Engineering, Fujian University of Technology, Fuzhou 350118, China;

2.
Department of Materials Science and Engineering, University of North Texas, Denton, TX 76203, USA;

3.
School of Materials Science and Engineering, Northwestern polytechnical University, Xi’an 710072, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51071125), and the Education Scientific Research Project for Young Teachers of Fujian, China (Grant No. JA14218).

参考文献

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[9]	Kerans R J 1995 Scripta Metall. et Mater. 32 505
[10]	Yang W, Kohyama A, Katoh Y, Araki H, Yu J, Noda T 2003 J. Am. Ceram. Soc. 86 851
[11]	Yang W, Noda T, Araki H, Yu J, Kohyama A 2003 Mater. Sci. Eng. A 345 28
[12]	Wong E W, Sheehan P E, Liebert C M 1997 Science 277 1971
[13]	Yang W, Araki H, Tang C, Thaveethavorn S, Kohyama A, Suzuki H, Noda T 2005 Adv. Mater. 17 1519
[14]	Xia Z H, Riester L, Curtin W A, Li H, Sheldon B W, Liang J, Chang B, Xu J M 2004 Acta Mater. 52 931
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[18]	Li L, Niu J B, Xia Z H, Yang Y Q, Liang J Y 2011 Scripta Mater. 65 1014
[19]	Li L, Solá F, Xia Z H, Yang Y Q 2012 J. Appl. Phys. 111 094306
[20]	Tersoff J 1989 Phys. Rev. B 39 5566
[21]	Brenner D W, Shenderova O A, Harrison J A, Stuart S J, Ni B, Sinnott S B 2002 J. Phys. Condensed Matter. 14 783
[22]	Pastewka L, Pou P, Pérez R, Gumbsch P, Moseler M 2008 Phys. Rev. B 78 161402
[23]	Pastewka L, Moser S, Gumbsch P, Moseler M 2011 Nature Mater. 10 34

施引文献

[1]	Karnitz M A, Craig D F, Richlen S L 1991 Am. Ceram. Soc. Bull. 80 430
[2]	Donald I W, Mcmillan P W 1976 J. Mater. Sci. 11 949
[3]	Marshall D B, Evans A G 1985 J. Am. Ceram. Soc. 68 225
[4]	Besmann T M, Stinton D P, Kupp E R, Shanmugham S, Liaw P K 1997 Mater. Res. Soc. Symp. Proc. 458 147
[5]	Evans A G 1990 J. Am. Ceram. Soc. 73 187
[6]	Curtin W A 1991 J. Am. Ceram. Soc. 74 2837
[7]	Xia Z H, Curtin W A 2001 Cer. Eng. Sci. Proc. 22 371
[8]	Kerans R J, Parthasarathy T A 1999 Composites:Part A 30 521
[9]	Kerans R J 1995 Scripta Metall. et Mater. 32 505
[10]	Yang W, Kohyama A, Katoh Y, Araki H, Yu J, Noda T 2003 J. Am. Ceram. Soc. 86 851
[11]	Yang W, Noda T, Araki H, Yu J, Kohyama A 2003 Mater. Sci. Eng. A 345 28
[12]	Wong E W, Sheehan P E, Liebert C M 1997 Science 277 1971
[13]	Yang W, Araki H, Tang C, Thaveethavorn S, Kohyama A, Suzuki H, Noda T 2005 Adv. Mater. 17 1519
[14]	Xia Z H, Riester L, Curtin W A, Li H, Sheldon B W, Liang J, Chang B, Xu J M 2004 Acta Mater. 52 931
[15]	Xia Z H, Curtin W A, Sheldon B W 2004 J. Eng. Mater. Technol. 126 238
[16]	Fan J P, Zhuang D M, Zhao D Q, Zhang G, Wu M S, Wei F, Fan Z J 2006 Appl. Phys. Lett. 89 121910
[17]	Fan B B, Guo H H, Li W, Jia Y, Zhang R 2013 Acta Phys. Sin. 62 148101 (in Chinese) [范冰冰, 郭焕焕, 李稳, 贾瑜, 张锐 2013 62 148101]
[18]	Li L, Niu J B, Xia Z H, Yang Y Q, Liang J Y 2011 Scripta Mater. 65 1014
[19]	Li L, Solá F, Xia Z H, Yang Y Q 2012 J. Appl. Phys. 111 094306
[20]	Tersoff J 1989 Phys. Rev. B 39 5566
[21]	Brenner D W, Shenderova O A, Harrison J A, Stuart S J, Ni B, Sinnott S B 2002 J. Phys. Condensed Matter. 14 783
[22]	Pastewka L, Pou P, Pérez R, Gumbsch P, Moseler M 2008 Phys. Rev. B 78 161402
[23]	Pastewka L, Moser S, Gumbsch P, Moseler M 2011 Nature Mater. 10 34

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