Order and disorder in calcium-silicate-hydrate

Journal of Chemical Physics

Volumn 140, Issue 21, 2014, Pages

  Bauchy, M ^a,b,d   Qomi, M J Abdolhosseini ^a   Ulm, F J ^a   Pellenq, R J M ^a,b,c  

^a Massachusetts Institute of Technology   (United States)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^c CNRS   (France)

^d Engineering IV   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCIUM SILICATE; COMPUTER SIMULATION; CRYSTALLINE MATERIALS; GLASS;

ATOMIC ORDERING; CALCIUM SILICATE HYDRATE; CRYSTALLINE MODEL; INTERMEDIATE DEGREE; LAYERED STRUCTURES; NANOSCALE STRUCTURE; ORDER AND DISORDER; SIMULATED MODEL;

CRYSTAL ATOMIC STRUCTURE;

EID: 84902491199     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4878656     Document Type: Article

References (39)

1. H. F. W. Taylor, Cement Chemistry (Thomas Telford Publishing, 1997).
2. M. Vandamme, F.-J. Ulm, and P. Fonollosa, Cem. Concr. Res. 40, 14-26 (2010). 10.1016/j.cemconres.2009.09.017
3. E. Gartner, K. Kurtis, and P. Monteiro, Cem. Concr. Res. 30, 817 (2000). 10.1016/S0008-8846(00)00235-0
4. X. Cong, N. Xu, R. J. Kirkpatrick, and G. E. Brown, Adv. Cem. Res. 9, 31 (1997). 10.1680/adcr.1997.9.33.31
5. P. Mandaliev, R. Dähn, J. Tits, B. Wehrli, and E. Wieland, J. Colloid Interface Sci. 342, 1 (2010).
6. X. Cong and R. Kirkpatrick, Adv. Cem. Based Mater. 3, 144 (1996). 10.1016/S1065-7355(96)90046-2
7. A. J. Allen and J. J. Thomas, Cem. Concr. Res. 37, 319 (2007). 10.1016/j.cemconres.2006.09.002
8. G. W. Groves, MRS Online Proc. Libr. 85, 3 (1986). 10.1557/PROC-85-3
9. L. B. Skinner, S. R. Chae, C. J. Benmore, H. R. Wenk, and P. J. M. Monteiro, Phys. Rev. Lett. 104, 195502 (2010). 10.1103/PhysRevLett.104.195502
10. C. Meral, C. J. Benmore, and P. J. M. Monteiro, Cem. Concr. Res. 41, 696 (2011). 10.1016/j.cemconres.2011.03.027
11. S. Grangeon, F. Claret, C. Lerouge, F. Warmont, T. Sato, S. Anraku, C. Numako, Y. Linard, and B. Lanson, Cem. Concr. Res. 52, 31 (2013). 10.1016/j.cemconres.2013.05.007
12. S. Grangeon, F. Claret, Y. Linard, and C. Chiaberge, Acta Crystallogr., Sect. B: Struct. Sci., Cryst. Eng. Mater. 69, 465 (2013). 10.1107/ S2052519213021155
13. R. J.-M. Pellenq, N. Lequeux, and H. van Damme, Cem. Concr. Res. 38, 159-174 (2008). 10.1016/j.cemconres.2007.09.026
14. M. Abdolhosseini Qomi, K. Krakowiak, M. Bauchy, K. Stewart, R. Shahsavari, D. Jagannathan, D. Brommer, A. Baronnet, M. Buehler, K. Van Vliet et al., "Concrete under the nanoscope: Combinatorial optimization by screening defect attributes," Nat. Commun. (submitted).
15. M. Abdolhosseini Qomi, M. Bauchy, R. J.-M. Pellenq, and F.-J. Ulm, in Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete: A Tribute to Zdenek P. Bazant: Proceedings of the Ninth International Conference on Creep, Shrinkage, and Durability Mechanics (CONCREEP-9), 22-25 September (ASCE Publications, Cambridge, MA, 2013).
16. M. J. A. Qomi, M. Bauchy, F.-J. Ulm, and R. J.-M. Pellenq, J. Chem. Phys. 140, 054515 (2014). 10.1063/1.4864118
17. S. Hamid, Z. Kristallogr. 154, 189-198 (1981). 10.1524/zkri.1981.154.3-4. 189
18. R. J.-M. Pellenq, A. Kushima, R. Shahsavari, K. J. V. Vliet, M. J. Buehler, S. Yip, and F.-J. Ulm, Proc. Natl. Acad. Sci. U.S.A. 106, 16102 (2009). 10.1073/pnas.0902180106
19. M. Abdolhosseini Qomi, F.-J. Ulm, and R. J.-M. Pellenq, J. Am. Ceram. Soc. 95, 1128-1137 (2012). 10.1111/j.1551-2916.2011.05058.x
20. H. Manzano, S. Moeini, F. Marinelli, A. C. T. van Duin, F.-J. Ulm, and R. J.-M. Pellenq, J. Am. Chem. Soc. 134, 2208 (2012). 10.1021/ja209152n
21. M. Bauchy, M. A. Qomi, R. J. M. Pellenq, and F. J. Ulm, Computational Modelling of Concrete Structures (CRC Press, 2014), p. 169.
22. S. Plimpton, J. Comput. Phys. 117, 1-19 (1995). 10.1006/jcph.1995.1039
23. M. Bauchy, M. Micoulaut, M. Celino, S. Le Roux, M. Boero, and C. Massobrio, Phys. Rev. B 84, 054201 (2011). 10.1103/PhysRevB.84.054201
24. R. C. Weast, Am. J. Med. Sci. 257, 423 (1969). 10.1097/00000441- 196906000-00020
25. M. Bauchy and M. Micoulaut, J. Non-Cryst. Solids 357, 2530 (2011). 10.1016/j.jnoncrysol.2011.03.017
26. K. Vollmayr, W. Kob, and K. Binder, Phys. Rev. B 54, 15808 (1996). 10.1103/PhysRevB.54.15808
27. L. Cormier, D. R. Neuville, and G. Calas, J. Am. Ceram. Soc. 88, 2292-2299 (2005). 10.1111/j.1551-2916.2005.00428.x
28. M. Bauchy, J. Chem. Phys. 137, 044510 (2012). 10.1063/1.4738501
29. M. Micoulaut, A. Kachmar, M. Bauchy, S. Le Roux, C. Massobrio, and M. Boero, Phys. Rev. B 88, 054203 (2013). 10.1103/PhysRevB.88.054203
30. S. Soyer-Uzun, S. R. Chae, C. J. Benmore, H.-R. Wenk, and P. J. M. Monteiro, J. Am. Ceram. Soc. 95, 793-798 (2012). 10.1111/j.1551-2916.2011.04989. x
31. M. Bauchy, "Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential," preprint arXiv:1403.1640 [cond-mat] (2014).
32. A. C. Wright, J. Non-Cryst. Solids 159, 264 (1993). 10.1016/0022-3093(93) 90232-M
33. A. C. Wright, J. Non-Cryst. Solids 106, 1 (1988). 10.1016/0022-3093(88) 90218-9
34. J. Du and L. R. Corrales, J. Non-Cryst. Solids 352, 3255 (2006). 10.1016/j.jnoncrysol.2006.05.025
35. V. F. Sears, Neutron News 3, 26 (1992). 10.1080/10448639208218770
36. M. Micoulaut and M. Bauchy, Phys. Status Solidi B 250, 976-982 (2013). 10.1002/pssb.201248512
37. M. Bauchy, M. Micoulaut, M. Boero, and C. Massobrio, Phys. Rev. Lett. 110, 165501 (2013). 10.1103/PhysRevLett.110.165501
38. A. Baranyai and D. J. Evans, Phys. Rev. A 40, 3817 (1989). 10.1103/PhysRevA.40.3817
39. M. Bauchy, B. Guillot, M. Micoulaut, and N. Sator, Chem. Geol. 346, 47 (2013). 10.1016/j.chemgeo.2012.08.035