The mechanical properties of as-grown noncubic organic molecular crystals assessed by nanoindentation

Taw, Matthew R.; Yeager, John D.; Hooks, Daniel E.; Carvajal, Teresa M.; Bahr, David F.

doi:10.1557/jmr.2017.219

Title: The mechanical properties of as-grown noncubic organic molecular crystals assessed by nanoindentation

Journal Article · Mon Jun 19 00:00:00 EDT 2017 · Journal of Materials Research

DOI:https://doi.org/10.1557/jmr.2017.219· OSTI ID:1369202

Taw, Matthew R. ^[1]; Yeager, John D. ^[2]; Hooks, Daniel E. ^[2]; Carvajal, Teresa M. ^[3]; Bahr, David F. ^[1]

Purdue Univ., West Lafayette, IN (United States). School of Materials Engineering
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Purdue Univ., West Lafayette, IN (United States). School of Agricultural and Biological Engineering

Organic molecular crystals are often noncubic and contain significant steric hindrance within their structure to resist dislocation motion. Plastic deformation in these systems can be imparted during processing (tableting and comminution of powders), and the defect density impacts subsequent properties and performance. This paper measured the elastic and plastic properties of representative monoclinic, orthorhombic, and triclinic molecular crystalline structures using nanoindentation of as-grown sub-mm single crystals. The variation in modulus due to in-plane rotational orientation, relative to a Berkovich tip, was approximately equal to the variation of a given crystal at a fixed orientation. The onset of plasticity occurs consistently at shear stresses between 1 and 5% of the elastic modulus in all three crystal systems, and the hardness to modulus ratio suggests conventional Berkovich tips do not generate fully self-similar plastic zones in these materials. Finally, this provides guidance for mechanical models of tableting, machining, and property assessment of molecular crystals.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); US Air Force Office of Scientific Research (AFOSR)

Grant/Contract Number:: AC52-06NA25396; FA9550-16-1-0101

OSTI ID:: 1369202

Report Number(s):: LA-UR-17-21569

Journal Information:: Journal of Materials Research, Vol. 32, Issue 14; ISSN 0884-2914

Publisher:: Materials Research SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 31 works

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References (48)

The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene Cady, H. H.; Larson, A. C. Acta Crystallographica, Vol. 18, Issue 3 https://doi.org/10.1107/S0365110X6500107X	journal	May 1965
Anisotropic crystal deformation measurements determined using powder X-ray diffraction and a new in situ compression stage Haware, Rahul V.; Kim, Paul; Ruffino, Lauren International Journal of Pharmaceutics, Vol. 418, Issue 2 https://doi.org/10.1016/j.ijpharm.2011.06.021	journal	October 2011
The intrinsic nature and the coherence of compacted pure pharmaceutical tablets Mohammed, H.; Briscoe, B. J.; Pitt, K. G. Powder Technology, Vol. 165, Issue 1 https://doi.org/10.1016/j.powtec.2006.03.010	journal	June 2006
Mechanical behavior assessment of sucrose using nanoindentation Ramos, K. J.; Bahr, D. F. Journal of Materials Research, Vol. 22, Issue 7 https://doi.org/10.1557/jmr.2007.0249	journal	July 2007
Toward low-sensitive and high-energetic co-crystal II: structural, electronic and energetic features of CL-20 polymorphs and the observed CL-20-based energetic–energetic co-crystals Zhang, Chaoyang; Xue, Xianggui; Cao, Yaofeng CrystEngComm, Vol. 16, Issue 26 https://doi.org/10.1039/c4ce00584h	journal	January 2014
Non-linear deformation mechanisms during nanoindentation Bahr, D. F.; Kramer, D. E.; Gerberich, W. W. Acta Materialia, Vol. 46, Issue 10 https://doi.org/10.1016/S1359-6454(98)00024-X	journal	June 1998
Softening and Hardening of Macro- and Nano-Sized Organic Cocrystals in a Single-Crystal Transformation Karunatilaka, Chandana; Bučar, Dejan-Krešimir; Ditzler, Lindsay R. Angewandte Chemie International Edition, Vol. 50, Issue 37 https://doi.org/10.1002/anie.201102370	journal	July 2011
Critical shear stress for onset of plasticity in a nanocrystalline Cu determined by using nanoindentation Chen, J. Scripta Materialia, Vol. 49, Issue 7 https://doi.org/10.1016/S1359-6462(03)00398-1	journal	October 2003
Fracture mechanisms of thin amorphous carbon films in nanoindentation Li, Xiaodong; Diao, Dongfeng; Bhushan, Bharat Acta Materialia, Vol. 45, Issue 11 https://doi.org/10.1016/S1359-6454(97)00143-2	journal	November 1997
The hardness and elastic modulus of some crystalline pharmaceutical materials Ridgway, K.; Shotton, E.; Glasby, J. Journal of Pharmacy and Pharmacology, Vol. 21, Issue S1 https://doi.org/10.1111/j.2042-7158.1969.tb08342.x	journal	December 1969
Decoding Powder Tabletability: Roles of Particle Adhesion and Plasticity Sun, Changquan Calvin Journal of Adhesion Science and Technology, Vol. 25, Issue 4-5 https://doi.org/10.1163/016942410X525678	journal	January 2011
Evaluating the hardness, Young's modulus and fracture toughness of some pharmaceutical crystals using microindentation techniques Duncan-Hewitt, Wendy C.; Weatherly, George C. Journal of Materials Science Letters, Vol. 8, Issue 11 https://doi.org/10.1007/BF00721518	journal	November 1989
Interaction anisotropy and shear instability of aspirin polymorphs established by nanoindentation Varughese, Sunil; Kiran, M. S. R. N.; Solanko, Katarzyna A. Chemical Science, Vol. 2, Issue 11 https://doi.org/10.1039/c1sc00430a	journal	January 2011
Direct observation of plasticity and quantitative hardness measurements in single crystal cyclotrimethylene trinitramine by nanoindentation Ramos, Kyle J.; Hooks, Daniel E.; Bahr, David F. Philosophical Magazine, Vol. 89, Issue 27 https://doi.org/10.1080/14786430903120335	journal	September 2009
Easy methods to study the smart energetic TNT/CL-20 co-crystal Li, Huarong; Shu, Yuanjie; Gao, Shijie Journal of Molecular Modeling, Vol. 19, Issue 11 https://doi.org/10.1007/s00894-013-1988-4	journal	September 2013
Materials science and technology aspects of energetic (explosive) materials Armstrong, R. W.; Elban, W. L. Materials Science and Technology, Vol. 22, Issue 4 https://doi.org/10.1179/174328406X84049	journal	April 2006
Time for pairing: cocrystals as advanced energetic materials Zhang, Jiaheng; Shreeve, Jean'ne. M. CrystEngComm, Vol. 18, Issue 33 https://doi.org/10.1039/C6CE01239F	journal	January 2016
The Elastic Modulus of β-HMX Crystals Determined by Nanoindentation Li, Ming; Tan, Wu-Jun; Kang, Bin Propellants, Explosives, Pyrotechnics, Vol. 35, Issue 4 https://doi.org/10.1002/prep.201000018	journal	January 2010
Deformation and fracture of LLM-105 molecular crystals studied by nanoindentation Kucheyev, S. O.; Gash, A. E.; Lorenz, T. Materials Research Express, Vol. 1, Issue 2 https://doi.org/10.1088/2053-1591/1/2/025036	journal	June 2014
An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experiments Oliver, W. C.; Pharr, G. M. Journal of Materials Research, Vol. 7, Issue 06, p. 1564-1583 https://doi.org/10.1557/JMR.1992.1564	journal	June 1992
Mechanical properties of molecular crystals—applications to crystal engineering Reddy, C. Malla; Rama Krishna, G.; Ghosh, Soumyajit CrystEngComm, Vol. 12, Issue 8 https://doi.org/10.1039/c003466e	journal	January 2010
Dynamic Observation of a Thermally Activated Structure Change in 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) by Second Harmonic Generation Son, S. F.; Asay, B. W.; Henson, B. F. The Journal of Physical Chemistry B, Vol. 103, Issue 26 https://doi.org/10.1021/jp983307h	journal	July 1999
Evaluating particle hardness of pharmaceutical solids using AFM nanoindentation Masterson, Victoria M.; Cao, Xiaoping International Journal of Pharmaceutics, Vol. 362, Issue 1-2 https://doi.org/10.1016/j.ijpharm.2008.06.015	journal	October 2008
Defect and surface asperity dependent yield during contact loading of an organic molecular single crystal Ramos, K. J.; Bahr, D. F.; Hooks, D. E. Philosophical Magazine, Vol. 91, Issue 7-9 https://doi.org/10.1080/14786431003745336	journal	March 2011
The Role of Weak Interactions in the Phase Transition and Distinct Mechanical Behavior of Two Structurally Similar Caffeine Co-crystal Polymorphs Studied by Nanoindentation Ghosh, Soumyajit; Mondal, Arobendo; Kiran, M. S. R. N. Crystal Growth & Design, Vol. 13, Issue 10 https://doi.org/10.1021/cg400928v	journal	August 2013
Microscopic characterization of defect structure in RDX crystals: CHARACTERIZATION OF DEFECT STRUCTURE IN RDX CRYSTALS Bouma, R. H. B.; Duvalois, W.; Van Der Heijden, A. E. D. M. Journal of Microscopy, Vol. 252, Issue 3 https://doi.org/10.1111/jmi.12088	journal	October 2013
Nanoindentation Method To Study Slip Planes in Molecular Crystals in a Systematic Manner Jing, Yuanyuan; Zhang, Yan; Blendell, John Crystal Growth & Design, Vol. 11, Issue 12 https://doi.org/10.1021/cg200689a	journal	December 2011
Effect of sample tilt on nanoindentation behaviour of materials Xu, Z. -H.; Li, X. Philosophical Magazine, Vol. 87, Issue 16 https://doi.org/10.1080/14786430601175516	journal	June 2007
Nanomechanical testing technique for millimeter-sized and smaller molecular crystals Maughan, Michael R.; Carvajal, M. Teresa; Bahr, David F. International Journal of Pharmaceutics, Vol. 486, Issue 1-2 https://doi.org/10.1016/j.ijpharm.2015.03.062	journal	May 2015
Nitration of the 6-methyl-1,3,5-triazine derivatives, 6-methyl-1,3,5-triazine-2,4(1H, 3H)-dione and 2,4-dimethoxy-6-methyl-1,3,5-triazine Bellamy, Anthony J.; Latypov, Nikolaj V.; Goede, Patrick Journal of Chemical Research, Vol. 2003, Issue 9 https://doi.org/10.3184/030823403322597171	journal	September 2003
Improving Mechanical Properties of Crystalline Solids by Cocrystal Formation: New Compressible Forms of Paracetamol Karki, Shyam; FrisÌcÌicÌ, Tomislav; FÃ¡biÃ¡n, LÃ¡szlÃ³ Advanced Materials, Vol. 21, Issue 38â39 https://doi.org/10.1002/adma.200900533	journal	October 2009
Recrystallization and solubility of 1,3,5-triamino-2,4,6-trinitrobenzene in dimethyl sulfoxide Foltz, M. F.; Ornellas, D. L.; Pagoria, P. F. Journal of Materials Science, Vol. 31, Issue 7 https://doi.org/10.1007/BF00372205	journal	April 1996
Theoretical studies on a new furazan compound bis[4-nitramino-furazanyl-3-azoxy]azofurazan (ADNAAF) Zheng, Chunmei; Chu, Yuting; Xu, Liwen Journal of Molecular Modeling, Vol. 22, Issue 6 https://doi.org/10.1007/s00894-016-2995-z	journal	May 2016
Nanoindentation of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene: A Molecular Dynamics Study Mathew, Nithin; Sewell, Thomas D. The Journal of Physical Chemistry C, Vol. 120, Issue 15 https://doi.org/10.1021/acs.jpcc.6b01103	journal	April 2016
Mechanical Anisotropy of the Energetic Crystal of 1,1-Diamino-2,2-dinitroethylene (FOX-7): A Study by Nanoindentation Experiments and Density Functional Theory Calculations Zhou, Xiaoqing; Lu, Zhipeng; Zhang, Qi The Journal of Physical Chemistry C, Vol. 120, Issue 25 https://doi.org/10.1021/acs.jpcc.6b04612	journal	June 2016
The breakage behaviour of Aspirin under quasi-static indentation and single particle impact loading: Effect of crystallographic anisotropy Olusanmi, D.; Roberts, K. J.; Ghadiri, M. International Journal of Pharmaceutics, Vol. 411, Issue 1-2 https://doi.org/10.1016/j.ijpharm.2011.03.039	journal	June 2011
Synthesis and Characterization of Furazan Energetics ADAAF and DOATF Veauthier, Jacqueline M.; Chavez, David E.; Tappan, Bryce C. Journal of Energetic Materials, Vol. 28, Issue 3 https://doi.org/10.1080/07370651003601769	journal	June 2010
Nanomechanics of RDX Single Crystals by Force–Displacement Measurements and Molecular Dynamics Simulations Weingarten, N. Scott; Sausa, Rosario C. The Journal of Physical Chemistry A, Vol. 119, Issue 35 https://doi.org/10.1021/acs.jpca.5b04876	journal	August 2015
Use of a Glutaric Acid Cocrystal to Improve Oral Bioavailability of a Low Solubility API McNamara, Daniel P.; Childs, Scott L.; Giordano, Jennifer Pharmaceutical Research, Vol. 23, Issue 8 https://doi.org/10.1007/s11095-006-9032-3	journal	July 2006
Modelling the mechanical behaviour of pharmaceutical powders during compaction Wu, C. -Y.; Ruddy, O. M.; Bentham, A. C. Powder Technology, Vol. 152, Issue 1-3 https://doi.org/10.1016/j.powtec.2005.01.010	journal	April 2005
Nanoindentation in Crystal Engineering: Quantifying Mechanical Properties of Molecular Crystals Varughese, Sunil; Kiran, M. S. R. N.; Ramamurty, Upadrasta Angewandte Chemie International Edition, Vol. 52, Issue 10 https://doi.org/10.1002/anie.201205002	journal	January 2013
The crystal structure of α-HMX and a refinement of the structure of β-HMX Cady, H. H.; Larson, A. C.; Cromer, D. T. Acta Crystallographica, Vol. 16, Issue 7 https://doi.org/10.1107/S0365110X63001651	journal	July 1963
Measurement of Process-Dependent Material Properties of Pharmaceutical Solids by Nanoindentation Liao, Xiangmin; Scott Wiedmann, Timothy Journal of Pharmaceutical Sciences, Vol. 94, Issue 1 https://doi.org/10.1002/jps.20227	journal	January 2005
Characterization of HMX particles in PBX 9501 Skidmore, C. B.; Phillips, D. S.; Son, S. F. The tenth American Physical Society topical conference on shock compression of condensed matter, AIP Conference Proceedings https://doi.org/10.1063/1.55666	conference	January 1998
Contact Mechanics Johnson, K. L. https://doi.org/10.1017/CBO9781139171731	book	January 1985
The Mechanical Properties of Minimally Processed RDX Taw, Matthew R.; Bahr, David F. Propellants, Explosives, Pyrotechnics, Vol. 42, Issue 6 https://doi.org/10.1002/prep.201600143	journal	February 2017
1163. The crystal and molecular structure of aspirin Wheatley, P. J. Journal of the Chemical Society (Resumed) https://doi.org/10.1039/jr9640006036	journal	January 1964
Nanoindentation studies of materials Schuh, Christopher A. Materials Today, Vol. 9, Issue 5 https://doi.org/10.1016/S1369-7021(06)71495-X	journal	May 2006

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The landscape of mechanical properties of molecular crystals Wang, Chenguang; Sun, Changquan Calvin CrystEngComm, Vol. 22, Issue 7 https://doi.org/10.1039/c9ce01874c	journal	January 2020
Non-Schmid effect of pressure on plastic deformation in molecular crystal HMX Pal, Anirban; Picu, Catalin R. Journal of Applied Physics, Vol. 125, Issue 21 https://doi.org/10.1063/1.5092285	journal	June 2019
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Dislocations in molecular crystals Olson, Isabel A.; Shtukenberg, Alexander G.; Kahr, Bart Reports on Progress in Physics, Vol. 81, Issue 9 https://doi.org/10.1088/1361-6633/aac303	journal	July 2018
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