Regents Professor Alexandra Navrotsky's research interests have centered on relating microscopic features of structure and bonding to macroscopic thermodynamic behavior in minerals, ceramics, and other complex materials. She has made significant contributions to mineralogy/geochemistry and solid-state chemistry/materials science in the fields of ceramics, mantle mineralogy, deep earth geophysics, melt and glass science, nanomaterials, and porous materials. She has developed unique high-temperature calorimetric techniques and instruments and her laboratory the Peter A. Rock Thermochemistry Laboratory, collaborates with scientists worldwide.
NUCLEAR ENERGY MATERIALS
Understanding the thermostability of the materials in
nuclear reactors, including molten salt reactors.
Safe disposal of nuclear materials to decrease
harm to the environment.
Energy materials have a wide range of
applications such as fuel cells, batteries, and
water splitting. Understanding their
thermodynamics is needed to improve
performance under operating conditions and reduce
decomposition and other unwanted reactions.
Zeolites are aluminosilicates that can
be used as catalysts for a variety of
organic chemical reactions, with
current uses in several catalytic and
MATERIAL STABILITY ON PLANETS
Material stability on Earth and other planets
constrains their formation and evolution and has
environmental ramifications to understand
mineral decomposition and dissolution that
may release nutrients like iron or
contaminants like nickel.
Organic/inorganic compounds such
as hybrid perovskites and metal
organic frameworks (MOFs) which
contain large organic cations or
linkers have various technological
THE THERMODYNAMICS OF CATION DISTRIBUTIONS IN SIMPLE SPINELS
A. Navrotsky and O. J. Kleppa, J. Inorg. Nucl. Chem., 29, 2701-2714
“Chemical and environmental stability of monazite-cheralite solid solutions Ln1-2xCaxThxPO4 (Ln = Pr, Nd; x = 0–0.15): A thermodynamic study”, Danwen Qin, Anna Shelyug, Stéphanie Szenknect, Adel Mesbah, Nicolas Clavier, Nicolas Dacheux, Alexandra Navrotsky.
“Compositional Analysis of SiOC(H) Powders: A Comparison of X-ray Photoelectron Spectroscopy (XPS) and Combustion Analysis”, Gerson J. Leonel, Xin Guo, Gurpreet Singh, Alexandra Navrotsky.
“Energetics of formation and stability in high-pressure steam of barium lanthanide cobaltite double perovskites”, Aleksandra Mielewczyk-Gryń, Shuhao Yang, Maria Balaguer, Ragnar Strandbakke, Magnus H. Sørby, Iga Szpunar, Agnieszka Witkowska, Sebastian Wachowski, Jose M. Serra, Alexandra Navrotsky, Maria Gazda.
“Heat capacity of microgram oxide samples by fast scanning calorimetry”, L. Bonatti, B. L. Brugman, T. Subramani, K. D. Leinenweber, Alexandra Navrotsky.
“Structural and thermodynamic effects of hydration in Na-zeolite A (LTA) from low-temperature heat capacity”, Matthew S. Dickson, Spencer G. Shumway, Grace Neilsen, Alexandra Navrotsky, Brian F. Woodfield.
“Structural and thermodynamic evolution of an amorphous SiOC ceramic after swift heavy ion irradiation”, Min Niu, K. Jayanthi, Hongfei Gao, Alexandre P. Solomon, Eric C. O’Quinn, Lei Su, Yuanbin Qin, Maria Eugenia Toimil-Molares, Hongjie Wang, Maik Lang, Alexandra Navrotsky.
“Surface energetics of wurtzite and sphalerite polymorphs of zinc sulfide and implications for their formation in nature”, Tamilarasan Subramani, Kristina Lilova, Megan Householder, Shuhao Yang, James Lyons, Alexandra Navrotsky.
“Synthesis of mesoporous silica using a mineral silica source”, Langston Tillman, Albert Voskanyan, Alexandra Navrotsky.
“Thermodynamic properties and superconductivity of natural carrollite (CuCo2S4)”, Alexis Gibson, Kristina Lilova, Tamilarasan Subramani, Bjorn von der Heyden, Dustin A. Gilbert, Alexandra Navrotsky, Brian F. Woodfield.
“Thorium and Rare Earth Monoxides and Related Phases”, Sergey V. Ushakov, Qi Jun Hong, Dustin A. Gilbert, Alexandra Navrotsky, Axel van de Walle.
“Water uptake and energetics of the formation of barium zirconate based multicomponent oxides”, Aleksandra Mielewczyk-Gryń, Tamilarasan Subramani, Daniel Jaworski, Kristina Lilova, Wojciech Skubida, Alexandra Navrotsky, Maria Gazda.
“Competing Effects in the Hydration Mechanism of a Garnet-Type Li7La3Zr2O12
Electrolyte,” Y. Arinicheva, Z. Guo, M.T. Gerhards, F. Tietz, D. Fattakhova-
Rohlfing, M. Finsterbusch, A. Navrotsky, O. Guillon. Chem. Of Mater.,
“Heat Capacity and Thermodynamic Functions of Partially Dehydrated Cation-
Exchanged (Na+, Cs+, Cd2+, Li+, and NH+4) RHO zeolites,” G. Neilsen, M.S.
Dickson, P.F. Rosen, X. Guo, A. Navrotsky, B.F. Woodfield. J. Chem.
Thermodynamics, 164 106620.
“Thermochemistry of Stoichiometric Rare Earth Oxyfluorides REOF” S. Yang, A.
Anderko, R. Riman, A. Navrotsky, J. Am. Ceramic Soc., 105, 1472-1480
“The Low-Temperature Heat Capacity and Thermodynamic Properties of Greigite
(Fe3S4)”, S.G. Shumway, J. Wilson, K.I. Lilova, T. Subramani, A. Navrotsky, and
B.F. Woodfield. J. Chem. Thermodynamics, Submitted.
“Entropy stabilization effects and ion migration in 3D “hollow” halide perovskites”,
J. Kumar, I. Spanopoulos, N. Zibouche, A. Voskanyan, E. Vasileiadou, M. Islam, A.
Navrotsky, M. Kanatzidis. J.Am. Chem. Soc., Submitted.
“A Novelty Analytical Approach to Determine Oxidation States in Complex Refractory Oxides Containing Iron, Uranium, Cerium and Other Mixed Valence Cations” K. Al Essa, K, Lilova, L. Zhang, A. Navrotsky, Key Eng. Mater., 907, 77-82.
“Aqueous Spray-Drying Synthesis of Alluaudite Na2+2xFe2-x(SO4)3 Sodium
Insertion Material: Studies of Electrochemical Activity, Thermodynamic Stability
and Humidity Induced Phase Transition,” P. Barpanda, D. Dwibedi, K. Jayanthi,
S.S. Meena, S. Nagendran, A. Navrotsky, P. Barpanda. J Solid State Electrochem.
“Calorimetric Study of Skutterudite (CoAs2.92) and Heazlewoodite (Ni3S2)”, J. Majzlan, S. Kiefer, K. Lilova, T. Subramani, A. Navrotsky, M. Tuhy, A. Vymazalova, D.A. Chareev, E. Dachs, A. Benisek, American Mineralogist, 107, 2219-2225.
“Energetics of Reactions between Ceramic Coating Materials and their Binary Oxide Components with Silicate Melts,” G. Costa, B. Harder, N. Bansal, J. Stokes, K. Lilova, T. Subramani, S. Ushakov, K. Meisner, A. Navrotsky, J. Am. Ceram. Soc.,105, 7795-7805.
“Entropy Stabilization Effects and Ion Migration in 3D “Hollow” Halide Perovskites”, J. Kumar, I. Spanopoulos, N. Zibouche, A. Voskanyan, E. Vasileiadou, M. Islam, A. Navrotsky, M. Kanatzidis, J. Am. Chem. Soc., 144, 8223-8230.
“Facile Synthesis and Phase Stability of Cu-based Na2Cu(SO4)2.xH2O (x=0-2) Sulfate Minerals as Conversion type Battery Electrodes”, S. Singh, A. Neveu, K. Jayanthi, T. Das, S. Chakraborty, A. Navrotsky, V. Pralong, P. Barpanda, Dalton Trans., 51, 1169-11179
“GeNCr3: A New Nitride Superconductor with Orthorhombic Antiperovskite Structure,” A. Reitz, H. Pazniak, C. Shen, H.K. Singh, K. Jayanthi, A. Navrotsky, H. Zhang, U. Wiedwald and C. Birkel, Chem. Mater., 1-7
“Heat Capacity and Thermodynamic Functions of Partially Dehydrated Cation-Exchanged (Na+, Cs+, Cd2+, Li+, and NH+4) RHO Zeolites,” G. Neilsen, M.S. Dickson, P.F. Rosen, X. Guo, A. Navrotsky, B.F. Woodfield, J. Chem. Thermodynamics, 164, 106620
“Melting Temperature Prediction Using a Graph Neural Network Model: from Ancient Minerals to New Materials,” Q.-J. Hong, S. Ushakov, A. van de Walle, A. Navrotsky, PNAS, 119, 1-5.
“Probing Capacity Trends in MLi2Ti6O14 Lithium-Ion Battery Anodes using Calorimetric Studies,” K. Jayanthi, A. Chaupatnaik, P. Barpanda, A. Navrotsky, ACS Omega, 10.1021.
“Surface Energetics of Wurtzite and Sphalerite Polymorphs of Zinc Sulfide and Implications for their Formation in Nature,” T. Subramani, K. Lilova, M. Householder, S. Yang, J. Lyons, A. Navrotsky, Geochim. Cosmochim. Acta, 340, 99-107.
“Synthesis of Mesoporous Silica Using a Mineral Silica Source,” L. Tillman, A. Voskanyan and A. Navrotsky, J. Am. Ceram. Soc., 10.1111 1-7.
“The Low-Temperature Heat Capacity and Thermodynamic Properties of Greigite (Fe3S4)”, S.G. Shumway, J. Wilson, K.I. Lilova, T. Subramani, A. Navrotsky, and B.F. Woodfield, J. Chem. Thermodynamics, 173, 106836.
“Thermochemistry of 3D and 2D Rare Earth Oxychlorides (REOCIs),” S. Yang, A. Anderko, R. Riman, A. Navrotsky, Inorg. Chem., 61, 7590-7596.
“Thermodynamic Stabilization of Crystalline Silicon Carbide Polymer Derived Ceramic Fibers,” G. Leonel, S.B. Mujib, G. Singh, A. Navrotsky, Int. J. Ceram. Eng. Sci., 4, 315-326.
"Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part I: Physical properties" Reiser, J.T., Lu, X., Parruzot, B., Kim, S.H., Vienna, J.D., Journal of the American Ceramic Society, 104(1), pp. 167–182
"Cooperative formation of porous silica and peptides on the prebiotic Earth" Navrotsky, A., Hervig, R., Lyons, J., Shock, E., Voskanyan, A. Proceedings of the National Academy of Sciences of the United States of America, 118(2), e2021117118
"Thermochemistry and phase stability of the polymorphs of yttrium tantalate, YTaO4" Lepple, M., Ushakov, S.V., Lilova, K., Levi, C.G., Navrotsky, A. Journal of the European Ceramic Society, 41(2), pp. 1629–1638
"Thermochemistry of nitrogen-doped reduced graphene oxides," Sandoval, S., Muthuswamy, E., Chen, J., Fuertes, A., Tobias, G., Navrotsky, A. Journal of the European Ceramic Society, 40, 16, 6322-6327 (2020)
"Entropy Stabilization of TiO2-Nb2O5 Wadsley-Roth Shear Phases and Their Prospects for Lithium-Ion Battery Anode Materials," Voskanyan, A.A., Abramchuk, M., Navrotsky, A. Chemistry of Materials, 32, 12, 5301-5308 (2020)
"Energetics of CO(2)and H2O adsorption on alkaline earth metal doped TiO2," da Silva, A.L., Wu, L., Caliman, L.B., Castro, R.H.R., Navrotsky, A., Gouvea, D. Physical Chemistry Chemical Physics, 22, 27, 15600-15607 (2020)
"Conductivity, structure, and thermodynamics of Y2Ti2O7-Y3NbO7 solid solutions," Winiarz, P., Mielewczyk-Gryn, A., Lilova, K., Wachowski, S., Subramani, T., Abramchuk, M., Dzik, E., Navrotsky, A., Gazda, M. Dalton Transactions, 49, 31, 10839-10850 (2020)
"A Synergistic Approach to Unraveling the Thermodynamic Stability of Binary and Ternary Chevrel Phase Sulfides," Lilova, K., Perryman, J.T., Singstock, N.R., Abramchuk, M., Subramani, Tamilarasan., Lam, A., Yoo, R., Ortiz-Rodriguez, J.C., Musgrave, C.B., Navrotsky, A., Velazquez, J.M. Chemistry of Materials, 32, 16, 7044-7051 (2020)
"Development of high-temperature oxide melt solution calorimetry for p-block element containing materials," Abramchuk, M., Lilova, K., Subramani, T., Yoo, R., Navrotsky, A. Journal of Materials Research, 35, 16, 2239-2246 (2020)
"Experimental and computational studies of melting of the spinel phase in the Fe-Al-O ternary system," Agca, C.,, Lindwall, G., McMurray, J.W., Neuefeind, J.C., Liu, Z-K, Navrotsky, A. Calphad-Computer Coupling of Phase Diagrams and Thermochemistry, 70 (2020)
"Disorder in Ho2Ti2-xZrxO7: pyrochlore to defect fluorite solid solution series," Drey, D.L., O'Quinn, E.C., Subramani, T., Lilova, K., Baldinozzi, G., Gussev, I.M., Fuentes, A.F., Neuefeind, J.C., Everett, M., Sprouster, D., Navrotsky, A., Ewing, R.C., Lang, M. RSC Advances, 10, 57, 34632-34650 (2020)
"Thermodynamic Evidence of Structural Transformations in CO2-Loaded Metal-Organic Framework Zn(MeIm)(2) from Heat Capacity Measurements," Rosen, P.F., Dickson, M.S., Calvin, J., Ross, N.L., Friscic, T., Navrotsky, A., Woodfield, B.F. Journal of the American Chemical Society, 142, 4833-4841 (2020)
"Thermodynamic assessment of BaO-Ln(2)O(3) (Ln = La, Pr, Eu, Gd, Er) systems," Gong, W., Liu, Y., Xie, Y., Zhao, Z., Ushakov, S.V., Navrotsky, A. Journal of the American Ceramic Society, 103, 3896-3904 (2020)
"Melting temperature measurement of refractory oxide ceramics as a function of oxygen fugacity using containerless methods," Agca, C., Neuefeind, J.C., McMurray, J.W., Weber, R., Navrotsky, A. Journal of American Ceramic Society (2020)
"In Situ High-Temperature Synchrotron Diffraction Studies of (Fe,Cr,Al)(3)O-4 Spinels," Agca, C., Neuefeind, J.C., McMurray, J.W., Liu, J., Benmore, C.J., Weber, R.J.K., Navrotsky, A. Inorganic Chemistry, 59 (2020)
"Hydration structure and water exchange kinetics at xenotime-water interfaces: implications for rare earth minerals separation," Roy, S. Wu, L., Srinivasan, S.G., Stack, A.G., Navrotsky, A., Bryantsev, V.S. Physical Chemistry Chemical Physics, 22, 7719-7727 (2020)