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Atomic study of fracture progress of Fe[110]/TMC[100] (TM = Ti, Zr and Hf) semi-coherent interfaces

Jinchun Li

Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China

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Hongquan Song

Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China

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Ping Qian

Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China

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, and

Jiang Shen

Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China

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https://doi.org/10.1142/S0217984914501929Cited by:2 (Source: Crossref)

Abstract

Using first-principle calculation in combination with the Chen–Möbius inversion method, we get the interfacial potentials of the Fe[110]/TMC[100] (TM = Ti, Zr and Hf) interface system. Based on the interfacial potentials, we investigate the interfacial stability, misfit dislocations and tensile fracture of the semi-coherent interfaces of Fe[110]/TMC[100] (TM = Ti, Zr and Hf). The different sizes of the misfit dislocation models are employed to compare the interfacial energy. Results indicate that Fe[110]/HfC[100] interface is more stable than Fe[110]/TMC[100] (TM = Ti and Zr). The analysis of different tensile fracture processes shows that the misfit dislocations play an important role in the fractures of interfaces between iron and transitional metal carbides.

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References

M. Mizuno, I. Tanaka and H. Adachi, Acta Mater. 46, 1637 (1998), DOI: 10.1016/S1359-6454(97)00344-3. Web of Science, ADS, Google Scholar
T. Shishidouet al., J. Appl. Phys. 93, 6876 (2003), DOI: 10.1063/1.1556151. Web of Science, ADS, Google Scholar
J. H. Janget al., Acta Mater. 60, 208 (2012), DOI: 10.1016/j.actamat.2011.09.051. Web of Science, ADS, Google Scholar
D. H. R. Fors and G. Wahnström, Phys. Rev. B 82, 195410 (2010), DOI: 10.1103/PhysRevB.82.195410. Web of Science, Google Scholar
A. Arya and E. A. Carter, J. Chem. Phys. 118, 8982 (2003), DOI: 10.1063/1.1565323. Web of Science, ADS, Google Scholar
A. Arya and E. A. Carter, Surf. Sci. 560, 103 (2004), DOI: 10.1016/j.susc.2004.04.022. Web of Science, ADS, Google Scholar
H. S. Abdelkader and H. I. Faraoun, J. Magn. Magn. Mater. 324, 4155 (2012). Web of Science, Google Scholar
H. S. Abdelkader and H. I. Faraoun, J. Mater. Sci. 49, 407 (2014). Web of Science, Google Scholar
M. D. Segallet al., J. Phys.: Condens. Matter 14, 2717 (2002). Web of Science, ADS, Google Scholar
S. J. Clarket al., Z. Kristallogr. 220, 567 (2005). Web of Science, Google Scholar
J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), DOI: 10.1103/PhysRevLett.77.3865. Web of Science, ADS, Google Scholar
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976), DOI: 10.1103/PhysRevB.13.5188. Web of Science, ADS, Google Scholar
A. M. Nartowskiet al., J. Mater. Chem. 9, 1275 (1999), DOI: 10.1039/a808642g. Web of Science, Google Scholar
W. Weber, Phys. Rev. B 8, 5082 (1973), DOI: 10.1103/PhysRevB.8.5082. Web of Science, ADS, Google Scholar
J. A. Rayne and B. S. Chandrasekhar, Phys. Rev. 122, 1714 (1961), DOI: 10.1103/PhysRev.122.1714. Web of Science, ADS, Google Scholar
N. Chen, Curr. Opin. Solid State Mater. 10, 15 (2006), DOI: 10.1016/j.cossms.2006.02.016. Web of Science, ADS, Google Scholar
Y. Long, N. X. Chen and W. Q. Zhang, J. Phys.: Condens. Matter 17, 2045 (2005). Web of Science, Google Scholar
Y. Wang and N. Chen, Model. Simul. Mater. Sci. Eng. 18, 065012 (2010), DOI: 10.1088/0965-0393/18/6/065012. Web of Science, Google Scholar
J. Chen and N. Chen, J. Phys.: Condens. Matter 22, 215001 (2010). Web of Science, ADS, Google Scholar
P. Qianet al., Intermetallics 28, 77 (2012), DOI: 10.1016/j.intermet.2012.03.056. Web of Science, Google Scholar
J.-C. Liet al., Comput. Phys. Commun. 184, 342 (2013), DOI: 10.1016/j.cpc.2012.09.017. Web of Science, ADS, Google Scholar
H. Sawadaet al., Model. Simul. Mater. Sci. Eng. 21, 045012 (2013), DOI: 10.1088/0965-0393/21/4/045012. Web of Science, Google Scholar
G. Rubio-Bollingeret al., Phys. Rev. Lett. 87, 026101 (2001), DOI: 10.1103/PhysRevLett.87.026101. Web of Science, Google Scholar
D. Feng , C. Shi and G. Liu , Introduction to Materials Science: An Integrated Approach ( Chemical Industry Press , Beijing , 2002 ) . Google Scholar