Collective displacements in a molecular crystal polymorphic transformation

RSC Advances

Volumn 3, Issue 31, 2013, Pages 12810-12815

  Zahn, Dirk ^a   Anwar, Jamshed ^b  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b LANCASTER UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DISPLACEMENT MECHANISMS; LABORATORY CONDITIONS; MOLECULAR DISPLACEMENTS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LEVEL MECHANISMS; POLYMORPHIC TRANSFORMATION; STRUCTURAL TRANSITIONS; TRANSITION PATH SAMPLING;

HYDROGEN BONDS; MOLECULAR DYNAMICS;

MOLECULAR CRYSTALS;

EID: 84880535274     PISSN: None     EISSN: 20462069     Source Type: Journal    
DOI: 10.1039/c3ra40653a     Document Type: Article

References (39)

1. S. Lee A. Fursina J. R. Mayo C. T. Yavuz V. L. Colvin R. G. S. Sofin I. V. Shvets D. Natelson Electrically driven phase transition in magnetite nanostructures Nat. Mater. 2008 7 130 133
2. R. Martonak D. Donadio A. R. Oganov M. Parrinello Crystal structure transformations in SiO2 from classical and ab initio metadynamics Nat. Mater. 2006 5 623 626
3. M. Cohen Martensitic transformations in materials science and engineering Trans. Japan Inst. Metals 1988 29 609 624
4. G. B. Olson and W. S. Owen, Martensite, ASM International, Materials Park, OH, 1992
5. J. W. Christian, The Theory of Transformations in Metals and Alloys, Elsevier Science Pub Co., New York, 3rd edn, 2002
6. D. J. Erskine W. J. Nellis Shock-induced martensitic phase transformation of oriented graphite to diamond Nature 1991 349 317 319
7. A. M. Belcher X. H. Wu R. J. Christensen P. K. Hansma G. D. Stucky D. E. Morse Control of crystal phase switching and orientation by soluble mollusc-shell proteins Nature 1996 381 56 58
8. W. Jiang X. Chu B. Wang H. Pan X. Xu R. Tang Biomimetically triggered inorganic crystal transformation by biomolecules: a new understanding of biomineralization J. Phys. Chem. B 2009 113 10838 10844
9. R. J. Davey S. J. Maginn S. J. Andrews S. N. Black A. M. Buckley D. Cottier A. Taylor Morphology and polymorphism in molecular crystals: terephthalic acid J. Chem. Soc., Faraday Trans. 1994 90 7 1003 1009
10. J. Bernstein, Polymorphism in Molecular Crystals, Oxford University Press, New York, 2002
11. R. Hilfiker, Polymorphism: in the Pharmaceutical Industry, Wiley-VCH, Weinheim, Germany, 2006
12. A. K. Sheridan J. Anwar Kinetics of the solid-state phase transformation of form β to γ of sulfanilamide using time-resolved energy-dispersive X-ray diffraction Chem. Mater. 1996 8 1042 1051
13. S. M. Woodley C. R. A. Catlow Crystal structure prediction from first principles Nat. Mater. 2008 7 937 946
14. J. Bauer S. Spanton R. Henry J. Quick W. Dziki W. Porter J. Morris Ritonavir: an extraordinary example of conformational polymorphism Pharm. Res. 2001 18 859 866
15. K. Bhattacharya R. D. James The material is the machine Science 2005 307 53 54
16. G. B. Olson H. Hartman Martensite and life: displacive transformations as biological processes J. de Phys. 1982 43 C4 855
17. W. Falk R. D. James Elasticity theory for self-assembled protein lattices with application to the martensitic phase transition in bacteriophage T4 tail sheath Phys. Rev. E: Stat., Nonlinear, Soft Matter Phys. 2006 73 011917
18. Y. V. Mnyukh N. A. Panfilova N. N. Petropavlov N. S. Uchvatova Polymorphic transitions in molecular crystals - III.: Transitions exhibiting unusual behaviour J. Phys. Chem. Solids 1975 36 127 144
19. F. H. Herbstein On the mechanism of some first-order enantiotropic solid-state phase transitions: from Simon through Ubbelohde to Mnyukh Acta Crystallogr., Sect. B: Struct. Sci. 2006 B62 341 383
20. S. Devani J. Anwar A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations J. Chem. Phys. 1996 105 3215 3218
21. D. Zahn O. Hochrein A. Kawska G. Seifert Y. Grin R. Kniep S. Leoni The Nucleation Mechanism of Fluorapatite-Collagen Composites: Ion Association and Motif Control by Collagen Proteins Sci. Technol. Adv. Mater. 2007 8 434
22. A. Pan D. Chandler Dynamics of nucleation in the Ising model J. Phys. Chem. B 2004 108 19681
23. D. Zahn S. Leoni Nucleation and growth in pressure-induced phase transitions from molecular dynamics simulations: mechanism of the reconstructive transformation of NaCl to the CsCl-type structure Phys. Rev. Lett. 2004 92 250201
24. D. Zahn S. Leoni Mechanisms and nucleation characteristics of the pressure-induced B1-B2 transition in potassium halides: A question of ion hardness and softness J. Phys. Chem. B 2006 110 10873
25. G. T. Beckham B. Peters C. Starbuck N. Variankaval B. L. Trout Surface-mediated nucleation in the solid-state polymorph transformation of terephthalic acid J. Am. Chem. Soc. 2007 129 4714
26. D. Grünwald C. Dellago Nucleation and growth in structural transformations of nanocrystals Nano Lett. 2009 9 2099
27. D. Zahn H. Tlatlik Atomistic in situ investigation of the morphogenesis of grains during pressure-induced phase transitions: molecular dynamics simulations of the B1-B2 transformation of RbCl Chem.-Eur. J. 2010 16 13385
28. S. C. Tuble J. Anwar J. D. Gale An approach to developing a force field for molecular simulation of martensitic phase transitions between phases with subtle differences in energy and structure J. Am. Chem. Soc. 2004 126 396 405
29. J. Anwar S. C. Tuble J. Kendrick Concerted molecular displacements in a thermally-induced solid-state transformation in crystals of dl-norleucine J. Am. Chem. Soc. 2007 129 2542 2547
30. M. M. Harding B. M. Kariuki L. Williams J. Anwar dl-Norleucine: redetermination of structure and observations with synchrotron radiation Laue diffraction on heating towards transformation Acta Crystallogr., Sect. B: Struct. Sci. 1995 51 1059 1062
31. B. Dalhus C. H. Gorbitz dl-Norleucine, Form at 120 K Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1996 52 1761 1764
32. D. Zahn Molecular dynamics investigation of the pressure induced B1 to B2 phase transitions of RbBr J. Solid State Chem. 2004 177 3590
33. D. Zahn Unprejudiced identification of reaction mechanisms from biased transition path sampling J. Chem. Phys. 2005 123 44104
34. W. E. Brown, D. Dollimore and A. K. Galway, Reactions in the Solid State, ed., C. Bamford, C. Tipper, Elsevier Scientific Publishing Co., Amsterdam, 1980, vol. 22 of Comprehensive Chemical Kinetics
35. K. Andrew A. K. Sheridan J. Anwar Kinetics of the solid-state phase transformation of form β to γ of sulfanilamide using time-resolved energy-dispersive X-ray diffraction Chem. Mater. 1996 8 1042
36. S. E. Boulfelfel D. Zahn Y. Grin S. Leoni Walking the path from B4-to B1-type structures in GaN Phys. Rev. Lett. 2007 99 125505
37. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2006 74 94106
38. Shih-Ming Ho On the structural chemistry of zirconium oxide Mater. Sci. Eng. 1982 54 23 29
39. W. Smith T. R. Forester DL-POLY-2. 0: A general-purpose parallel molecular dynamics simulation package J. Mol. Graphics 1996 14 136