Derivative Difference Minimization Program
DDM version 1.95

(Last update: 13/04/2013)

Reference: L. A. Solovyov, Full-profile refinement by derivative difference minimization.

Journal of Applied Crystallography 37 (2004) 743-749.

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DDM program is designed for crystal structure analysis from powder diffraction data by making use of either Rietveld or Derivative Difference Minimization (DDM) method. In the DDM method the refinement is aimed not at minimizing the absolute difference between the experimental and calculated profiles but at minimizing the oscillations (or curvature) of the difference curve. The squared values of the difference curve derivatives are used in DDM as a measure of the difference curvature. The main advantage of this method is that it does not require the background line modeling or approximations. Eliminating the systematic errors caused by inadequate background definitions, DDM allows structure refinement with increased stability and precision.

 

Download DDM 1.95d (update 13/04/2013)

 

DDM Applications

Crystalline materials

A.V. Ruseikina, L.A. Solov'ev, M.S. O.V. Andreev,
Crystal structure of EuLaCuS3.
Russian Journal of Inorganic Chemistry 57 (2012) 574-578. dx.doi.org/10.1134/S0036023612030254

Atuchin V.V., Gavrilova T.A., Isaenko L.I., et al.,
Synthesis and structural properties of cubic G0-Rb2KMoO3F3 oxyfluoride.
Ceramics International 38 (2012) 2455-2459.  dx.doi.org/10.1016/j.ceramint.2011.11.013

Atuchin V.V., Bazarov B.G., Gavrilova T.A., et al.,
Preparation and structural properties of nonlinear optical borates K2(1-x)Rb2xAl2B2O7, 0 < x < 0.75.
Journal of Alloys and Compounds 515 (2012) 119-122. http://dx.doi.org/10.1016/j.jallcom.2011.11.115
 A.V. Ruseikina, L.A. Solovyov, M.S. Molokeev, O.V. Andreev,
Crystal structures of EuLnCuS3 (Ln = Nd and Sm).
Russian Journal of Inorganic Chemistry 57 (2012) 79-83. dx.doi.org/10.1134/S0036023612010172

L.A. Solovyov,
Revision of the Mg(ClO4)2�4H2O crystal structure.
Acta Crystallographica B 68 (2012) 89-90. http://dx.doi.org/10.1107/S0108768111054371

N.V. Volkov, L.A. Solovyov, E.V. Eremin, K.A. Sablina, S.V. Misjul, M.S. Molokeev, A.I. Zaitsev, M.V. Gorev, A.F. Bovina, N.V. Mihashenok,
Temperature-dependent features of Pb3Mn7O15 crystal structure.
Physica B: Condensed Matter 407 (2012) 689-693. http://dx.doi.org/10.1016/j.physb.2011.11.058

O.V. Belousov, N.V. Belousova, A.V. Sirotina, L.A. Solovyov, A.M. Zhyzhaev, S.M. Zharkov, Y.L. Mikhlin,
Formation of Bimetallic Au-Pd and Au-Pt Nanoparticles under Hydrothermal Conditions and Microwave Irradiation.
Langmuir 27 (2011) 11697�11703. http://dx.doi.org/10.1021/la202686x

M. S. Molokeev and S. V. Misyul',
Structural transformations and the critical and noncritical parameters during the phase transition in the (NH4)2KWO3F3 oxyfluoride.
Physics of the Solid State 53 (2011) 1672-1679. http://dx.doi.org/10.1134/S1063783411080208

T.A.Vereshchagina, E.V. Fomenko, N.G. Vasilieva, L.A. Solovyov, S.N. Vereshchagin, Z.G. Bazarova, A.G. Anshits,
A novel layered zirconium molybdate as a precursor to a ceramic zirconomolybdate host for lanthanide bearing radioactive waste.
Journal of Materials Chemistry  21 (2011) 12001-12007, http://dx.doi.org/10.1039/C1JM11202C

M. S. Molokeev, S. V. Misyul', V. D. Fokina, A. G. Kocharova and K. S. Aleksandrov,
Structure transformations during phase transitions in the K3WO3F3 oxyfluoride.
Physics of the Solid State 53 (2011) 834-839. http://dx.doi.org/10.1134/S1063783411040251

V.V. Atuchin, O.D. Chimitova, T.A. Gavrilova, M.S. Molokeev, Sung-Jin Kim, N.V. Surovtsev, B.G. Bazarov,
Synthesis, structural and vibrational properties of microcrystalline RbNd(MoO4)2.
Journal of Crystal Growth 318 (2011) 683-686. http://dx.doi.org/10.1016/j.jcrysgro.2010.09.076

O.V. Andreev, A.V. Ruseikina, L.A. Solov'ev,
Phase diagrams of sections in the EuS-Cu2S-Nd2S3 system.
Russian Journal of Inorganic Chemistry 56 (2011) 792-797. http://dx.doi.org/10.1134/S0036023611040024

E.V. Fomenko, N.N. Anshits, M.V. Pankova, L.A. Solovyov, S.N. Vereshchagin, A.G. Anshits, V.M. Fomin,
Helium Permeability of Microspherical Membranes Based on Mullitized Cenospheres.
Doklady Physical Chemistry 435 (2010) 202-204. http://dx.doi.org/10.1134/S0012501610120031

O.M. Sharonova, L.A. Solovyov, N.A. Oreshkina, V.V. Yumashev, A.G. Anshits, 
Composition of high-calcium fly ash middlings selectively sampled from ash collection facility and prospect of their utilization as component of cementing materials. 
Fuel Processing Technology 91 (2010) 573-581. http://dx.doi.org/10.1016/j.fuproc.2010.01.003

V.V. Atuchin, T.A. Gavrilova, V.G. Kesler, M.S. Molokeev, K.S. Aleksandrov,
Low-temperature synthesis and structural properties of ferroelectric K3WO3F3 elpasolite.
Chemical Physics Letters 493 (2010) 83-86. http://dx.doi.org/10.1016/j.cplett.2010.05.023

S. Bhattacharyya, Y. Estrin, O. Moshe, D. H. Rich, L. A. Solovyov, A. Gedanken,
Highly Luminescent ZnxCd1-xSe/C Core/Shell Nanocrystals: Large Scale Synthesis, Structural and Cathodoluminescence Studies.
ACS Nano 3 (2009) 1864-1876. http://dx.doi.org/10.1021/nn9005076

A.Yu. Likhacheva, M.E. Malyshev, A.Yu. Manakov, S.V. Goryainov, A.I. Ancharov,
Non-hydrostatic compression of zeolite NaA in water medium: connection to anomalous conductivity.
Zeitschrift fur Kristallographie 224 (2009) 137-143. http://dx.doi.org/10.1524/zkri.2009.1128

O.V. Belousov, Yu.V. Saltykov, L.I. Dorokhova, L.A. Solov'ev, S.M. Zharkov, 
The dependence of the PdCl42-/Pd0 electrode potential on the dispersity of metallic palladium. 
Russian Journal of Physical Chemistry A 82 (2008) 647-650. http://dx.doi.org/10.1007/s11504-008-4024-0

V.D. Fokina, I.N. Flerov, M.S. Molokeev, E.I. Pogorel'tsev, E.V. Bogdanov, A.S. Krylov, A.F. Bovina, V.N. Voronov, N.M. Laptash,
Heat capacity, p-T phase diagram, and structure of Rb2KTiOF5.
Physics of the Solid State 50 (2008) 2175-2183. http://dx.doi.org/10.1134/S1063783408110280

O.V. Belousov, L.I. Dorokhova, L.A. Solov'ev, S.M. Zharkov, 
Change in the particle size of highly dispersed palladium black in hydrochloric acid solutions at elevated temperatures. 
Russian Journal of Physical Chemistry A 81 (2007) 1303-1306. http://dx.doi.org/10.1134/S0036024407080237

D.S. Jacob, S. Mallenahalli, A. Gedanken, L.A. Solovyov, E. Xenogiannopoulou, K. Iliopoulos, S. Couris, 
Synthesis of one-dimensional structured metal phthalocyanine in an ionic liquid. 
Journal of Porphyrins and Phthalocyanines 11 (2007) 713-718. http://dx.doi.org/10.1142/S1088424607000813

S.V. Pol, V.G. Pol, V.G. Kessler, G.A. Seisenbaeva, L.A. Solovyov, A. Gedanken, 
Synthesis of WO3 nanorods by reacting WO(OMe)(4) under autogenic pressure at elevated temperature followed by annealing. 
Inorganic Chemistry 44 (2005) 9938-9945. http://dx.doi.org/10.1021/ic051179n

L.A. Solovyov, A.M. Astachov, M.S. Molokeev, A.D. Vasiliev, 
Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine. 
Acta Crystallographica B 61 (2005) 435-442. http://dx.doi.org/10.1107/S0108768105015004

D.S. Jacob, S. Makhluf, I. Brukental, R. Lavi, L.A. Solovyov, I. Felner, I. Nowik, R. Persky, H.E. Gottlieb, A. Gedanken, 
Sonochemical synthesis and characterization of Ni(C4H6N2)6(PF6)2, Fe(C4H6N2)6(BF4)2, and Ni(C4H6N2)6(BF4)2 produced in ionic liquids of 1-butyl-3-methylimidazole with hexafluorophosphate and tetrafluoroborate. 
European Journal of Inorganic Chemistry (2005) 2669-2677. http://dx.doi.org/10.1002/ejic.200500024

D.S. Jacob, V. Kahlenberg, K. Wurst, L.A. Solovyov, I. Felner, L. Shimon, H.E. Gottlieb, A. Gedanken, 
Sonochemical Reaction of [Fe(CO)5] with 1-Methylimidazole in An Ionic Liquid: Formation of [(1-Methylimidazole)6FeII](PF6)2. 
European Journal of Inorganic Chemistry (2005) 522-528. http://dx.doi.org/10.1002/ejic.200400711

Mesostructured materials

S. Pikus, E.B. Celer, M. Jaroniec, L.A. Solovyov, M. Kozak, 
Studies of intrawall porosity in the hexagonally ordered mesostructures of SBA-15 by small angle X-ray scattering and nitrogen adsorption. 
Applied Surface Science 256 (2010) 5311-5315. http://dx.doi.org/10.1016/j.apsusc.2009.12.068

O. Ersen, J. Parmentier, L. A. Solovyov, M. Drillon, C. Pham-Huu, J. Werckmann, P. Schultz, 
Direct Observation of Stacking Faults and Pore Connections in Ordered Cage-Type Mesoporous Silica FDU-12 by Electron Tomography. 
Journal of the American Chemical Society 130 (2008) 16800-16806. http://dx.doi.org/10.1021/ja806267r

S. Pikus, L.A. Solovyov, M. Kozak, M. Jaroniec, 
Comparative studies of p6m siliceous mesostructures by powder X-ray diffraction and nitrogen adsorption. 
Applied Surface Science 253 (2007) 5682-5687. http://dx.doi.org/10.1016/j.apsusc.2006.12.043

J. Parmentier, L.A. Solovyov, F. Ehrburger-Dolle, J. Werckmann, O. Ersen, F. Bley, and J. Patarin, 
Structural Peculiarities of Mesostructured Carbons Obtained by Nanocasting Ordered Mesoporous Templates via Carbon Chemical Vapor or Liquid Phase Infiltration Routes. 
Chemistry of Materials 18 (2006) 6316-6323. http://dx.doi.org/10.1021/cm061418k

F. Kleitz, T. Czuryszkiewicz, L. A. Solovyov, and M. Linden, 
X-ray Structural Modeling and Gas Adsorption Analysis of Cagelike SBA-16 Silica Mesophases Prepared in a F127/Butanol/H2O System. 
Chemistry of Materials 18 (2006) 5070-5079. http://dx.doi.org/10.1021/cm061534n

M. Jaroniec L. A. Solovyov, 
Improvement of the Kruk-Jaroniec-Sayari method for pore size analysis of ordered silicas with cylindrical mesopores. 
Langmuir 22 (2006) 6757-6760. http://dx.doi.org/10.1021/la0609571

M. Jaroniec, L.A. Solovyov, 
Assessment of ordered and complementary pore volumes in polymer-templated mesoporous silicas and organosilicas. 
Chemical Communications (2006) 2242-2244. http://dx.doi.org/10.1039/b604283j

T.-W. Kim, L.A. Solovyov, 
Synthesis and characterization of large-pore ordered mesoporous carbons using gyroidal silica template. 
Journal of Materials Chemistry 16 (2006) 1445-1455. http://dx.doi.org/10.1039/b516945c

T.-W. Kim, R. Ryoo, K.P. Gierszal, M. Jaroniec, L.A. Solovyov, Y. Sakamoto, O. Terasaki, 
Characterization of mesoporous carbons synthesized with SBA-16 silica template. 
Journal of Materials Chemistry 15 (2005) 1560-1571. http://dx.doi.org/10.1039/b417804a

L.A. Solovyov, O.V. Belousov, R.E. Dinnebier, A.N. Shmakov, S.D. Kirik, 
X-ray Diffraction Structure Analysis of MCM-48 Mesoporous Silica. 
Journal of Physical Chemistry B 109 (2005) 3233-3237. http://dx.doi.org/10.1021/jp0482868

F. Kleitz, L.A. Solovyov, G.M. Anilkumar, S.H. Choi, R. Ryoo, 
Transformation of highly ordered large pore silica mesophases (Fm3m, Im3m and p6mm) in ternary triblock copolymer-butanol-water system. 
Chemical Communications (2004) 1536-1537. http://dx.doi.org/10.1039/b403903c