Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors.
computational chemistry
elastic constants
elastic tensors
mechanical properties
molecular crystals
Journal
Angewandte Chemie (International ed. in English)
ISSN: 1521-3773
Titre abrégé: Angew Chem Int Ed Engl
Pays: Germany
ID NLM: 0370543
Informations de publication
Date de publication:
01 Feb 2022
01 Feb 2022
Historique:
received:
10
08
2021
pubmed:
20
10
2021
medline:
20
10
2021
entrez:
19
10
2021
Statut:
ppublish
Résumé
This review presents a critical and comprehensive overview of current experimental measurements of complete elastic constant tensors for molecular crystals. For a large fraction of these molecular crystals, detailed comparisons are made with elastic tensors obtained using the corrected small basis set Hartree-Fock method S-HF-3c, and these are shown to be competitive with many of those obtained from more sophisticated density functional theory plus dispersion (DFT-D) approaches. These detailed comparisons between S-HF-3c, experimental and DFT-D computed tensors make use of a novel rotation-invariant spherical harmonic description of the Young's modulus, and identify outliers among sets of independent experimental results. The result is a curated database of experimental elastic tensors for molecular crystals, which we hope will stimulate more extensive use of elastic tensor information-experimental and computational-in studies aimed at correlating mechanical properties of molecular crystals with their underlying crystal structure.
Identifiants
pubmed: 34664351
doi: 10.1002/anie.202110716
doi:
Types de publication
Journal Article
Review
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202110716Subventions
Organisme : Australian Research Council
ID : DP130103304
Organisme : Australian Research Council
ID : DP170104816
Organisme : Danmarks Grundforskningsfond
ID : DNRF93
Informations de copyright
© 2021 Wiley-VCH GmbH.
Références
A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K. A. Persson, APL Mater. 2013, 1, 011002.
M. De Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Krishna Ande, S. van der Zwaag, J. J. Plata, C. Toher, S. Curtarolo, G. Ceder, K. A. Persson, M. Asta, Sci. Data 2015, 2, 150009.
A. Jain, J. Montoya, S. Dwaraknath, N. E. R. Zimmerman, J. Dagdalen, M. Horton, P. Huck, D. Winston, S. Cholia, S. P. Ong, K. Persson, in Handbook of Materials Modeling, (Eds.: S. Yip, W. Andreoni), Springer, Berlin, 2018, pp. 1-34.
C. C. Sun, in Pharmaceutical Crystals: Science and Engineering (Eds.: T. Li, A. Mattei), Wiley, Hoboken, 2019.
C. Wang, C. C. Sun, CrystEngComm 2020, 22, 1149-1153.
A. B. Singaraju, D. Bahl, C. Wang, D. C. Swenson, C. C. Sun, L. L. Stevens, Mol. Pharm. 2020, 17, 21-31.
C. M. Reddy, R. C. Gundakaram, S. Basavoju, M. T. Kirchner, K. A. Padmanabhan, G. R. Desiraju, Chem. Commun. 2005, 3945-3947.
G. R. Krishna, R. Devarapalli, G. Lal, C. M. Reddy, J. Am. Chem. Soc. 2016, 138, 13561-13567.
S. P. Thomas, M. W. Shi, G. A. Koutsantonis, D. Jayatilaka, A. J. Edwards, M. Spackman, Angew. Chem. Int. Ed. 2017, 56, 8468-8472;
Angew. Chem. 2017, 129, 8588-8592.
S. Dey, S. Das, S. Bhunia, R. Chowdhury, A. Mondal, B. Bhattacharya, R. Devarapalli, N. Yasuda, T. Moriwaki, K. Mandal, G. D. Mukherjee, C. M. Reddy, Nat. Commun. 2019, 10, 3711.
P. Naumov, S. C. Sahoo, B. A. Zakharov, E. V. Boldyreva, Angew. Chem. Int. Ed. 2013, 52, 9990-9995;
Angew. Chem. 2013, 125, 10174-10179.
S. C. Sahoo, S. B. Sinha, M. Kiran, U. Ramamurty, A. F. Dericioglu, C. M. Reddy, P. Naumov, J. Am. Chem. Soc. 2013, 135, 13843-13850.
N. K. Nath, L. Pejov, S. M. Nichols, C. H. Hu, N. Saleh, B. Kahr, P. Naumov, J. Am. Chem. Soc. 2014, 136, 2757-2766.
D. P. Karothu, J. Weston, I. T. Desta, P. Naumov, J. Am. Chem. Soc. 2016, 138, 13298-13306.
C. M. Reddy, G. Krishna, S. Ghosh, CrystEngComm 2010, 12, 2296-2314.
S. Varughese, M. Kiran, U. Ramamurty, G. R. Desiraju, Angew. Chem. Int. Ed. 2013, 52, 2701-2712;
Angew. Chem. 2013, 125, 2765-2777.
S. Saha, M. K. Mishra, C. M. Reddy, G. R. Desiraju, Acc. Chem. Res. 2018, 51, 2957-2967.
B. P. A. Gabriele, C. J. Williams, M. E. Lauer, B. Derby, A. Cruz-Cabeza, CrystEngComm 2021, 23, 2027-2033.
J. Nye, Physical Properties of Crystals, Clarendon Press, Oxford, 1985.
R. J. Angel, J. M. Jackson, H. J. Reichmann, S. Speziale, Eur. J. Mineral. 2009, 21, 525-550.
“Dynamic Methods for Measuring the Elastic Properties of Solid”: E. Papadakis, T. Lerch, in Handbook of Elastic Properties of Solids, Liquids, and Gases, Vol. I (Eds.: A. Every, W. Sachse), Academic Press, San Diego, 2001; Chapter 2, pp. 39-66.
“Dynamic Methods for Measuring the Elastic Properties of Solids”: A. Migliori, T. Darling, J. Baiardo, F. Freibert, in Handbook of Elastic Properties of Solids, Liquids, and Gases, Vol. I (Eds.: A. Every, W. Sachse), Academic Press, San Diego, 2001; Chapter 10, pp. 239-262.
J. Bauer, E. Haussühl, B. Winkler, D. Arbeck, Cryst. Growth Des. 2010, 10, 3132-3140.
“Dynamic Methods for Measuring the Elastic Properties of Solids”: S. Haussühl, in Handbook of Elastic Properties of Solids, Liquids, and Gases, Vol. I (Eds.: A. Every, W. Sachse), Academic Press, San Diego, 2001, Chapter 16, pp. 379-391.
“Dynamic Methods for Measuring the Elastic Properties of Solids”: M. Grimsditch, in Handbook of Elastic Properties of Solids, Liquids, and Gases, Vol. I (Eds.: A. Every, W. Sachse), Academic Press, San Diego, 2001, Chapter 14, pp. 331-347.
J. A. Rogers, A. Maznev, K. Nelson, in Characterization of Materials, 2nd ed.(Ed.: E. Kaufmann), Wiley, Hoboken, 2012, pp. 1-17.
B. Sun, J. Winey, N. Hemmi, Z. Dreger, K. Zimmerman, Y. Gupta, D. Torchinsky, K. J. Nelson, Appl. Phys. 2008, 104, 073517.
S. Joshi, B. Kashyap, Acta Crystallogr 1964, 17, 629-632.
B. Mukherjee, R. K. Sen, Ind. J. Pure Appl. Phys. 1965, 3, 7.
S. Chandra, M. Hemkar, Acta Crystallogr. Sect. A 1973, 29, 25-28.
S. Chatterjee, S. Chakraborty, Acta Crystallogr. Sect. A 1981, 37, 645-649.
B. Wehinger, A. Mirone, M. Krisch, A. Bosak, Phys. Rev. Lett. 2017, 118, 035502.
J. Büscher, A. Mirone, M. Stekiel, D. Spahr, W. Morgenroth, E. Haussühl, V. Milman, A. Bosak, O. Ivashko, M. von Zimmermann, A.-C. Dippel, B. Winkler, J. Appl. Crystallogr. 2021, 54, 287-294.
P. A. Reynolds, J. Chem. Phys. 1973, 59, 2777-2786.
G. Afanaseva, Kristallografiya 1969, 13, 892-895.
M. Sanquer, C. Ecolivet, in Dynamics of Molecular Crystals (Ed.: J. Lascombe), Elsevier, Amsterdam, 1987, pp. 447-452.
S. Z. Haussühl, Z. Naturforsch. A 1969, 24, 865.
G. Saunders, Y. Yogurtcu, J. Macdonald, G. Pawley, Proc. R. Soc. London Ser. A 1986, 407, 325-342.
S. Haussühl, Z. Kristallogr. 2001, 216, 339-353.
J. R. Smyth, S. D. Jacobsen, R. M. Hazen, Rev. Mineral. Geochem. 2000, 41, 157-186.
J. E. Rapp, H. D. Merchant, J. Appl. Phys. 1973, 44, 3919-3923.
A. D. Fortes, S. C. Capelli, Phys. Chem. Chem. Phys. 2018, 20, 16736-16742.
R. J. C. Lima, E. C. Santos-Junior, A. J. D. Moreno, P. F. Façanha-Filho, P. T. C. Freire, M. I. Yoshida, J. Therm. Anal. Calorim. 2013, 111, 627-631.
E. Kiely, R. Zwane, R. Fox, A. M. Reilly, S. Guerin, CrystEngComm 2021, 23, 5697-5710.
B. Winkler, V. Milman, Cryst. Growth Des. 2020, 20, 206-213.
S. Grimme, J. Comput. Chem. 2006, 27, 1787-1799.
S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 2010, 132, 154104.
A. Tkatchenko, M. Scheffler, Phys. Rev. Lett. 2009, 102, 073005.
G. Kresse, J. Furthmüller, Phys. Rev. B 1996, 54, 11169-11186.
S. Clark, M. Segall, C. Pickard, P. Hasnip, M. Probert, K. Refson, M. Payne, Z. Kristallogr. 2005, 220, 567-570.
R. Dovesi, A. Erba, R. Orlando, C. M. Zicovich-Wilson, B. Civalleri, L. Maschio, M. Rérat, S. Casassa, J. Baima, S. Salustro, B. Kirtman, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2018, 8, e1360.
A. Erba, J. Maul, B. Civalleri, Chem. Commun. 2016, 52, 1820-1823.
J. Hoja, A. M. Reilly, A. Tkatchenko, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2017, 7, e1294.
M. Destefanis, C. Ravoux, A. Cossard, A. Erba, Minerals 2018, 9, 16.
P. A. Banks, J. Maul, M. T. Mancini, A. C. Whalley, A. Erba, M. T. Ruggiero, J. Mater. Chem. C 2020, 8, 10917-10925.
J. Maul, D. Ongari, S. M. Moosavi, B. Smit, A. Erba, J. Phys. Chem. Lett. 2020, 11, 8543-8548.
R. Sure, S. Grimme, J. Comput. Chem. 2013, 34, 1672-1685.
R. Gaillac, P. Pullumbi, F. X. Coudert, J. Phys. Condens. Matter 2016, 28, 275201.
P. R. Spackman, S. P. Thomas, D. Jayatilaka, Sci. Rep. 2016, 6, 22204.
“Elastic Properties of Solids: Biological, Organic Materials, Earth and Marine Sciences”: G. Day, S. Price, in Handbook of Elastic Properties of Solids, Liquids, and Gases, Vol. III (Ed.: M. Levy), Academic Press, San Diego, 2001, Chapter 1, pp. 3-50.
A. Every, A. McCurdy, in Landolt-Börnstein, New Series III,. High and Low Frequency Properties of Dielectric Crystals (Ed.: D. Nelson), 1992.
V. Schettino, M. Bini, Materials under Extreme Conditions: Molecular Crystals at High Pressure, Imperial College Press, London, 2013.
F. Mouhat, F.-X. Coudert, Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 224104.
S. Gilmour, R. A. Pethrick, D. Pugh, J. N. Sherwood, Philos. Mag. B 1993, 67, 855-868.
B. Manzor, J. Daly, M. Islam, R. Pethrick, J. N. Sherwood, J. Chem. Soc. Faraday Trans. 1997, 93, 3799-3805.
E. Patyk, M. Podsiadlo, A. Katrusiak, Cryst. Growth Des. 2015, 15, 5670-5674.
G. De With, S. Harkema, D. Feil, Acta Crystallogr. Sect. B 1976, 32, 3178-3184.
A. B. Cairns, A. L. Goodwin, Phys. Chem. Chem. Phys. 2015, 17, 20449-20465.
R. Baughman, S. Stafström, C. Cui, S. Dantas, Science 1998, 279, 1522-1524.
W. Miller, K. Evans, A. Marmier, Appl. Phys. Lett. 2015, 106, 231903.
A. L. Goodwin, D. A. Keen, M. G. Tucker, Proc. Natl. Acad. Sci. USA 2008, 105, 18708-18713.
A. B. Cairns, J. Catafesta, C. Levelut, J. Rouquette, A. van der Lee, L. Peters, A. L. Thompson, V. Dmitriev, J. Haines, A. L. Goodwin, Nat. Mater. 2013, 12, 212-216.
Y. Zhao, C. Fan, C. Pei, X. Geng, G. Xing, T. Ben, S. J. Qiu, J. Am. Chem. Soc. 2020, 142, 3593-3599.
S. Motherwell, J. Chisholm, J. Appl. Crystallogr. 2005, 38, 228-231.
R. De Gelder, R. Wehrens, J. Hageman, J. Comput. Chem. 2001, 22, 273-289.
P. Sacchi, M. Lusi, A. J. Cruz-Cabeza, E. Nauha, J. Bernstein, CrystEngComm 2020, 22, 7170-7185.
W. Voigt, Lehrbuch der Kristallphysik, Teubner, Leipzig, 1928.
A. Reuss, Z. Angew. Math. Mech. 1929, 9, 49-58.
R. Hill, Proc. Phys. Soc. London Sect. A 1952, 65, 349-354.
C. M. Kube, AIP Adv. 2016, 6, 095209.
A. Marmier, Z. A. D. Lethbridge, R. I. Walton, C. W. Smith, S. C. Parker, K. E. Evans, Comput. Phys. Commun. 2010, 181, 2102-2115.
R. Golesorkhtabar, P. Pavone, J. Spitaler, P. Puschnig, C. Draxl, Comput. Phys. Commun. 2013, 184, 1861-1873.
R. Dye, C. J. Eckhardt, J. Chem. Phys. 1989, 91, 3624-3630.
A. Bain, N. El-Korashy, S. Gilmour, R. Pethrick, J. N. Sherwood, Philos. Mag. B 1992, 66, 293-305.
F. Wang, Z. Dai, Y. Gu, X. Cheng, Y. Jiang, F. Ouyang, J. Xu, X. Xu, RSC Adv. 2018, 8, 16991-16996.
G. Afanaseva, K. Aleksandrov, A. Kitaigorodskii, Phys. Status Solidi 1967, 24, K61-K63.
T. Danno, H. Inokuchi, Bull. Chem. Soc. Jpn. 1968, 41, 1783-1787.
H. B. Huntington, S. G. Gangoli, J. L. Mills, J. Chem. Phys. 1969, 50, 3844-3849.
R. C. Dye, C. J. Eckhardt, J. Chem. Phys. 1989, 90, 2090-2096.
L. M. LeBlanc, A. Otero-de-la-Roza, E. R. Johnson, Cryst. Growth Des. 2016, 16, 6867-6873.
A. M. Reilly, A. Tkatchenko, Phys. Rev. Lett. 2014, 113, 055701.
J. C. W. Heseltine, D. W. Elliott, O. B. Wilson, J. Chem. Phys. 1964, 40, 2584-2587.
L.-C. Brunel, Chem. Phys. 1979, 37, 201-210.
L. L. Stevens, C. J. Eckhardt, J. Chem. Phys. 2005, 122, 174701.
B. Sun, J. Winey, Y. Gupta, D. Hooks, J. Appl. Phys. 2009, 106, 053505.
Q. Peng, G. Wang, G.-R. Liu, S. Grimme, S. De, J. Phys. Chem. B 2015, 119, 5896-5903.
J. M. Zaug, in Eleventh International Detonation [1998] Symposium, Lawrence Livermore National Laboratory, p. 498.
S. Haussühl, Acta Crystallogr. 1958, 11, 58-59.
V. V. Aleksandrov, K. N. Baransky, O. I. Vasileva, T. S. Velichkina, A. N. Izrailenko, I. A. Yakovlev, Opt. Spektrosk. 1982, 52, 193-195.
E. Stevens, H. Hope, Acta Crystallogr. Sect. A 1975, 31, 494-498.
S. Kampermann, T. Sabine, B. Craven, R. McMullan, Acta Crystallogr. Sect. A 1995, 51, 489-497.
W. Mason, Piezoelectric Crystals and Their Application to Ultrasonics, Van Nostrand, New York, 1950.
S. Haussühl, Acta Crystallogr. Sect. A 1968, 24, 697-698.
O. V. Kachalov, G. Dobrzhanskii, I. A. Shpilko, Kristallografiya 1972, 16, 678-680.
L. Marculescu, G. Hauret, C. R. Seances Acad. Sci. Ser. B 1974, 278, 751-753.
V. F. Teslenko, Kristallografiya 1968, 12, 946-948.
F. Colmenero, Phys. Chem. Chem. Phys. 2019, 21, 2673-2690.
D. Gerlich, S. Haussühl, J. Phys. Chem. Solids 1975, 36, 709-711.
C. Wang, C. C. Sun, Mol. Pharm. 2019, 16, 1732-1741.
C. Morris, Proceedings of 6th International Symposium on Detonation, Coronado, CA, 1976, 396-402.
L. L. Stevens, D. E. Hooks, A. Migliori, J. Appl. Phys. 2010, 108, 053512.
J. M. Winey, Y. M. Gupta, J. Appl. Phys. 2001, 90, 1669-1671.
L. Valenzano, W. J. Slough, W. Perger, AIP Conf. Proc. 2012, 1426, 1191-1194.
J. Sartwell, C. J. Eckhardt, Phys. Rev. B 1993, 48, 12438-12448.
C. Ecolivet, M. Sanquer, K. Ishii, H. Nakayama, Phys. Rev. B 1991, 44, 4185-4191.
C. Ecolivet, M. Sanquer, K. Ishii, H. Nakayama, Phys. Rev. B 1995, 52, 10633-10634.
J. Sartwell, C. Eckhardt, Phys. Rev. B 1995, 52, 10635-10636.
N. Morita, H. Nakayama, K. Ishii, J. Phys. Soc. Jpn. 1991, 60, 2684-2690.
J. Sapriel, R. Hierle, J. Zyss, M. Boissier, Appl. Phys. Lett. 1989, 55, 2594-2596.
C. Bolme, K. Ramos, J. Appl. Phys. 2014, 116, 183503.
R. B. Schwarz, D. E. Hooks, J. J. Dick, J. I. Archuleta, A. R. Martinez, J. Appl. Phys. 2005, 98, 056106.
J. J. Haycraft, L. L. Stevens, C. J. Eckhardt, J. Chem. Phys. 2006, 124, 024712.
D. E. Taylor, J. Appl. Phys. 2014, 116, 053513.
D. Hooks, K. Ramos, C. Bolme, M. Cawkwell, Explos. Propellants Pyrotechnica 2015, 40, 333-350.
J. Fan, Y. Su, Q. Zhang, J. Zhao, Comput. Mater. Sci. 2019, 161, 379-384.
Q. Zhu, A. G. Shtukenberg, D. J. Carter, T. Q. Yu, J. Yang, M. Chen, P. Raiteri, A. R. Oganov, B. Pokroy, I. Polishchuk, P. J. Bygrave, G. M. Day, A. L. Rohl, M. E. Tuckerman, B. Kahr, J. Am. Chem. Soc. 2016, 138, 4881-4889.
F. Safari, A. Olejniczak, A. Katrusiak, Cryst. Growth Des. 2019, 19, 5629-5635.
J. M. Robertson, A. Ubbelohde, Proc. R. Soc. London Ser. A 1938, 167, 122-135.
J. M. Robertson, A. Ubbelohde, Proc. R. Soc. London Ser. A 1938, 167, 136-147.
G. Day, S. Price, M. Leslie, Cryst. Growth Des. 2001, 1, 13-27.
V. Koptsik, Kristallografiya 1960, 4, 197-200.
S. Shang, Y. Wang, P. Guan, W. Y. Wang, H. Fang, T. Anderson, Z.-K. J. Liu, J. Mater. Chem. A 2015, 3, 8002-8014.
M. Cutini, B. Civalleri, M. Corno, R. Orlando, J. G. Brandenburg, L. Maschio, P. J. Ugliengo, J. Chem. Theory Comput. 2016, 12, 3340-3352.
G. J. Goldsmith, J. G. White, J. Chem. Phys. 1959, 31, 1175-1187.
A. Yoshihara, E. Bernstein, J. Chem. Phys. 1982, 77, 5319-5326.
G. Fischer, J. Zarembowitch, C. R. Acad. Sci. Paris Serie B 1970, 270, 852-855.
T. C. T. Ting, Anisotropic Elasticity : Theory and Applications, Oxford University Press, 1996.
A. Chumakov, I. Silvestrova, K. Aleksandrov, Kristallografiya 1958, 3, 480.