Abstract
Molecular dynamics simulations have been performed to study the dynamic behaviors of single crystal aragonite under indentation, tension, and compression. The elastic modulus and hardness of single crystalline aragonite measured in our simulations are found in good agreement with experimentally measured values. Our simulation results show that the mechanical properties of aragonite crystal, including the elastic modulus, hardness, strength, and toughness, strongly depend on the crystallographic orientations and loading conditions. We have identified that this dependence is resulted from different deformation mechanisms, i.e., phase transformation, amorphous phase formation, dislocation, and twining. This work is an attempt to identify the deformation mechanisms in aragonite and to establish the relationship between the dominant deformation mechanisms and its crystallographic orientations and loading conditions.
Similar content being viewed by others
References
Menig R, Meyers MH, Meyers MA, Vecchio KS (2000) Acta Mater 48:2383
Berg GW (1986) Nature 324:50
Bridgman PW (1938) Am J Sci 239:7
Tyburczy JA, Ahrens TJ (1986) Geophys J Res 91:4730
Biellmann C, Guyot F, Gillet P, Reynard B (1993) Eur J Mineral 5:503
Fiquet G, Guyot F, Itie LP (1994) Am Mineral 79:15
Martinez I, Zhang J, Reeder RJ (1996) Am Mineral 81:611
Lin C-C, Liu L-G (1997) Phys Chem Miner 24:149
Luth RW (2001) Contrib Mineral Petrol 141:222
Suito K, Namba J, Horikawa T, Taniguchi Y, Sakurai N, Kobayashi M, Onodera A, Shimomura O, Kikegawa T (2001) Am Mineral 86:997
Ivanov BA, Deutsch A (2002) Phys Earth Planet Inter 129:131
Santillán J, Williams Q (2004) Am Mineral 89:1348
Ono S, Kikegawa T, Ohishi Y, Tsuchiya J (2005) Am Mineral 90:667
Ono S, Kikegawa T, Ohishi Y (2007) Am Mineral 92:1246
Oganov AR, Glass CW, Ono S (2006) Earth Planet Sci Lett 241:95
Liu J, Duan JJ, Ossowski MM, Mei WN, Smith RH, Hardy JR (2001) Chem Mineral 28:586
Bearchell CA, Heyes DM (2002) Mol Simul 28:517
Sekkal W, Taleb N, Zaoui A, Shahrour I (2008) Am Mineral 93:1608
Miyake A, Kawano J (2010) J Phys: Condens Matter 22:225402
Ruiz-Hernandez SE, Grau-Crespo R, Ruiz-Salvador AR, de Leeuw NH (2010) Geochim Cosmochim Acta 74:1320
Han YH, Li H, Wong TY, Bradt RC (1991) J Am Ceram Soc 74:3129
Liu LG, Chen CC, Lin CC, Yang YJ (2005) Phys Chem Miner 32:97
Kearney C, Zhao Z, Bruet BJF, Radovitzky R, Boyce MC, Ortiz C (2006) Phys Rev Lett 96:2555051
Hitoshi S, Musun K (2005) Phys Chem Chem Phys 7:691
Huggins ML (1922) Phys Rev 19:354
Huang Z, Li H, Pan Z, Wei Q, Chao YJ, Li XD (2011) Sci Rep 1:1
Villiers De (1971) Am Mineral 56:758
Smith W, Forester TR, Todorov IT (2007) STFC Daresbury Laboratory Daresbury. Warrington WA44AD, Cheshire, UK
Dick BG, Overhauser AW (1958) Phys Rev 112:90
Gale J (2005) Handbook of materials modeling. Springer, Printed in the Netherlands, pp 1523–1558
Pavese A, Catti M, Price GD, Jackson RA (1992) Phys Chem Miner 19:80
Dove MT, Winkler B, Leslie M, Harris MJ, Salje EKH (1992) Am Mineral 77:244
Jackson RA, Price GD (1992) Mol Simul 9:175
Catti M, Pavese A, Gale GD (1993) Phys Chem Miner 19:472
Jackson RA, Meenan PA, Price GD, Roberts KJ, Telfer GB, Wilde PJ (1995) Mineral Mag 59:617
Jackson RA (2001) Curr Opin Solid State Mater Sci 5:463
Braybrook AL, Heywood BR, Jackson RA, Pitt K (2002) J Cryst Growth 243:336
Pavese A, Catti M, Parker SC, Wall A (1996) Phys Chem Miner 23:89
Fisler DK, Gale JD, Cygan RT (2000) Am Mineral 85:217
Archer TD, Birse SEA, Dove MT, Redfern SAT, Gale JD, Cygan RT (2003) Phys Chem Miner 30:416
Barthelat F, Espinosa HD (2007) Exp Mech 47:311
Barthelat F, Espinosa HD (2003) SEM Annual conference and exposition on experimental and applied mechanics, p 187
Lu L, Chen X, Huang X, Lu K (2009) Science 323:607
Zhang Y, Huang H (2008) Nanoscale Res Lett 4:34
Li XY, Wei YJ, Lu L, Lu K, Gao HJ (2010) Nature 464:877
Acknowledgements
This work was supported by National Science Foundation under Award CMMI-0855795 and DARPA under Award Number N66001-10-1-4018. Simulations were performed at the High Performance Computing Center at the University of Florida.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Zhang, N., Chen, Y. Nanoscale plastic deformation mechanism in single crystal aragonite. J Mater Sci 48, 785–796 (2013). https://doi.org/10.1007/s10853-012-6796-1
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10853-012-6796-1