Abstract
In this work, we perform atomistic simulations to study the phase transformations (PT) in graphite under compression. Our major findings are: (1) when the compression is parallel to the basal plane, graphite layers buckle, kink bands form, and then the diamond nucleates at the intersection of kink bands; the initially introduced dislocations block the graphite layer slippage and promote the graphite-to-diamond PT; (2) instead, when the sample is compressed normal to the basal plane, no buckling is observed, and in this situation, the pre-existing dislocations delay the structure change; and (3) the PT is found to be controlled by local stresses from which a criterion can be formulated for detecting the graphite lattice instability. Despite the limited length scales in our atomistic models, the above results may support the search for new routes to fabricate artificial diamonds at a significantly less cost than that required by traditional techniques.
Similar content being viewed by others
References
F. Bundy, J. Chem. Phys. 38, 631 (1963).
R.M. Hazen, The diamond makers (Cambridge: Cambridge University Press, 1999).
H.T. Hall, Science 128, 445 (1958).
M.G. Loshak and L.I. Alexandrova, Int. J. Refract. Met. Hard Mater. 19, 5 (2001).
Y. Gao, Y. Ma, Q. An, V. Levitas, Y. Zhang, B. Feng, J. Chaudhuri, and W.A. Goddard, Carbon 146, 364 (2019).
K. Edalati, T. Daio, Y. Ikoma, M. Arita, and Z. Horita, Appl. Phys. Lett. 103, 034108 (2013).
W.L. Mao, H. Mao, P.J. Eng, T.P. Trainor, M. Newville, C. Kao, D.L. Heinz, J. Shu, Y. Meng, and R.J. Hemley, Science 302, 425 (2003).
Q. Li, Y. Ma, A.R. Oganov, H. Wang, H. Wang, Y. Xu, T. Cui, H.-K. Mao, and G. Zou, Phys. Rev. Lett. 102, 175506 (2009).
K. Umemoto, R.M. Wentzcovitch, S. Saito, and T. Miyake, Phys. Rev. Lett. 104, 125504 (2010).
J.-T. Wang, C. Chen, and Y. Kawazoe, Phys. Rev. Lett. 106, 075501 (2011).
H. Niu, X.-Q. Chen, S. Wang, D. Li, W.L. Mao, and Y. Li, Phys. Rev. Lett. 108, 135501 (2012).
J.-T. Wang, C. Chen, and Y. Kawazoe, J. Chem. Phys. 137, 024502 (2012).
M. Akaishi, H. Kanda, and S. Yamaoka, Jpn. J. Appl. Phys. 29, L1172 (1990).
M. Akaishi, H. Kanda, and S. Yamaoka, J. Cryst. Growth 104, 578 (1990).
B. Feng, V.I. Levitas, and Y. Ma, J. Appl. Phys. 115, 163509 (2014).
B. Feng and V.I. Levitas, J. Appl. Phys. 114, 213514 (2013).
V.I. Levitas and O.M. Zarechnyy, Phys. Rev. B 82, 174123 (2010).
B. Feng, V.I. Levitas, and W. Li, Int. J. Plast 113, 236 (2019).
V.I. Levitas and M. Javanbakht, Nanoscale 6, 162 (2014).
L.-Q. Chen, Annu. Rev. Mater. Res. 32, 113 (2002).
J.A. Warren and W.J. Boettinger, Acta Metall. Mater. 43, 689 (1995).
M.A. Zaeem, N. Zhang, and M. Mamivand, Comput. Mater. Sci. 160, 120 (2019).
S. Xu, J. R. Mianroodi, A. Hunter, I. J. Beyerlein, and B. Svendsen, Philos. Mag. 1 (2019).
J. Mayeur, I. Beyerlein, C. Bronkhorst, and H. Mourad, Int. J. Plast 65, 206 (2015).
J.R. Mayeur, D.L. McDowell, and D.J. Bammann, J. Mech. Phys. Solids 59, 398 (2011).
M. Anahid, M.K. Samal, and S. Ghosh, J. Mech. Phys. Solids 59, 2157 (2011).
Y. Hong, N. Zhang, and L. Xiong, J. Micromechanics Mol. Phys. 1, 1640007 (2016).
N. Zhang et al., J. Appl. Phys. 109, 063534 (2011).
N. Zhang and M.A. Zaeem, Acta Mater. 120, 337 (2016).
V.I. Levitas, H. Chen, and L. Xiong, Phys. Rev. B 96, 054118 (2017).
V.I. Levitas, H. Chen, and L. Xiong, Phys. Rev. Lett. 118, 025701 (2017).
H. Chen, V. Levitas, and L. Xiong, Comput. Mater. Sci. 157, 132 (2019).
M. Barsoum, X. Zhao, S. Shanazarov, A. Romanchuk, S. Koumlis, S. Pagano, L. Lamberson, and G. Tucker, Phys. Rev. Mater. 3, 013602 (2019).
D. Freiberg, M. Barsoum, and G. Tucker, Phys. Rev. Mater. 2, 053602 (2018).
M. Barsoum and G. Tucker, Scr. Mater. 139, 166 (2017).
R.Z. Khaliullin, H. Eshet, T.D. Kühne, J. Behler, and M. Parrinello, Nat. Mater. 10, 693 (2011).
H. Xie, F. Yin, T. Yu, J.-T. Wang, and C. Liang, Sci. Rep. 4, 5930 (2014).
M. Barsoum, A. Murugaiah, S. Kalidindi, T. Zhen, and Y. Gogotsi, Carbon 42, 1435 (2004).
J. Gruber, A.C. Lang, J. Griggs, M.L. Taheri, G.J. Tucker, and M.W. Barsoum, Sci. Rep. 6, 33451 (2016).
S. Plimpton, 42 (n.d.).
Y. Chen and E.P.L. Europhys, Lett. 116, 34003 (2016).
Y. Chen and A. Diaz, Phys. Rev. E 98, 052113 (2018).
J. Rigelesaiyin, A. Diaz, W. Li, L. Xiong, and Y. Chen, Proc. R. Soc. Math. Phys. Eng. Sci. 474, 20180155 (2018).
Y. Chen and A. Diaz, Phys. Rev. E 94, 053309 (2016).
L.M. Ghiringhelli, J.H. Los, E.J. Meijer, A. Fasolino, and D. Frenkel, Phys. Rev. Lett. 94, 145701 (2005).
L. Pastewka, A. Klemenz, P. Gumbsch, and M. Moseler, Phys. Rev. B 87, 205410 (2013).
J. Titantah and D. Lamoen, Carbon 43, 1311 (2005).
J. Tersoff, Phys. Rev. Lett. 61, 2879 (1988).
M.J. López, I. Cabria, and J.A. Alonso, J. Chem. Phys. 135, 104706 (2011).
G.-D. Lee, C. Wang, E. Yoon, N.-M. Hwang, D.-Y. Kim, and K. Ho, Phys. Rev. Lett. 95, 205501 (2005).
P. Thrower and R. Mayer, Phys. Status Solidi A 47, 11 (1978).
T. Liang, T.-R. Shan, Y.-T. Cheng, B.D. Devine, M. Noordhoek, Y. Li, Z. Lu, S.R. Phillpot, and S.B. Sinnott, Mater. Sci. Eng. R Rep. 74, 255 (2013).
S.G. Srinivasan, A.C. Van Duin, and P. Ganesh, J. Phys. Chem. A 119, 571 (2015).
M.L. Falk and J.S. Langer, Phys. Rev. E 57, 7192 (1998).
F. Shimizu, S. Ogata, and J. Li, Mater. Trans. 48, 2923 (2007).
A.C. Van Duin, S. Dasgupta, F. Lorant, and W.A. Goddard, J. Phys. Chem. A 105, 9396 (2001).
A. Karma, Phys. Rev. Lett. 87, 115701 (2001).
A. Stukowski, Model. Simul. Mater. Sci. Eng. 18, 015012 (2009).
E. Maras, O. Trushin, A. Stukowski, T. Ala-Nissila, and H. Jonsson, Comput. Phys. Commun. 205, 13 (2016).
Y.X. Zhao and I.L. Spain, Phys. Rev. B 40, 993 (1989).
L. Xiong, G. Tucker, D.L. McDowell, and Y. Chen, J. Mech. Phys. Solids 59, 160 (2011).
L. Xiong, Q. Deng, G. Tucker, D.L. McDowell, and Y. Chen, Acta Mater. 60, 899 (2012).
L. Xiong, D.L. McDowell, and Y. Chen, Scr. Mater. 67, 633 (2012).
H. Chen, S. Xu, W. Li, R. Ji, T. Phan, and L. Xiong, Comput. Mater. Sci. 144, 1 (2018).
L. Xiong and Y. Chen, Model. Simul. Mater. Sci. Eng. 17, 035002 (2009).
L. Xiong, D.L. McDowell, and Y. Chen, Int. J. Plast 55, 268 (2014).
L. Xiong, X. Chen, N. Zhang, D.L. McDowell, and Y. Chen, Arch. Appl. Mech. 84, 1665 (2014).
S. Xu, L. Xiong, Y. Chen, and D.L. McDowell, Acta Mater. 122, 412 (2017).
S. Xu, L. Xiong, Y. Chen, and D.L. McDowell, J. Mech. Phys. Solids 96, 460 (2016).
X. Chen, W. Li, L. Xiong, Y. Li, S. Yang, Z. Zheng, D.L. McDowell, and Y. Chen, Acta Mater. 136, 355 (2017).
Y. Chen, J. Chem. Phys. 130, 134706 (2009).
J.G. Kirkwood, J. Chem. Phys. 14, 180 (1946).
J.G. Kirkwood, J. Chem. Phys. 15, 72 (1947).
R.J. Bearman and J.G. Kirkwood, J. Chem. Phys. 28, 136 (1958).
J. Irving and J.G. Kirkwood, J. Chem. Phys. 18, 817 (1950).
Acknowledgments
We acknowledge the support of NSF (Grant No. CMMI-1536925 and CMMI-1824840) and the Extreme Science and Engineering Discovery Environment (TG-MSS170003).
Author information
Authors and Affiliations
Corresponding author
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Peng, Y., Xiong, L. Atomistic Computational Analysis of the Loading Orientation-Dependent Phase Transformation in Graphite under Compression. JOM 71, 3892–3902 (2019). https://doi.org/10.1007/s11837-019-03726-y
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11837-019-03726-y