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Publications

  1. G. Frankel, “WastePD, An Innovative Center on Materials Degradation,” npj Materials Degradation (2017) 1:5 [DOI: 10.1038/s41529-017-0002-5].

  2. G. S. Frankel, T. Li, and J. R. Scully, Localized Corrosion: Passive Film Breakdown vs Pit Growth Stability, Journal of The Electrochemical Society, 164 (4) C180-C181 (2017) [DOI: 10.1149/2.1381704jes].

  3. P.K. Kulriya, T. Yao, S. M. Scott, S. Nanda, J. Lian, Influence of grain growth on the structural properties of the nanocrystalline Gd2Ti2O7, Journal of Nuclear Materials 487 (2017) 373-379 [DOI: 10.1016/j.jnucmat.2017.02.032].

  4. S.M. Scott, W. Zhu, T. Yao, J.D. Vienna, R.C. Ewing, J. Lian, "The Thermal Stability and Consolidation of Perovskite Variant Cs2SnCl6 Using Spark Plasma Sintering" Journal of the American Ceramic Society, 1-6, (2017). [DOI: 10.1111/jace.15372] Best Paper Award

  5. X. Lu, D. Schreiber, J. Neeway, J. Ryan, J. Du, “Effects of Optical Dopants and Laser Wavelength on Atom Probe Tomography Analyses of Borosilicate Glasses”, Journal of American Ceramic Society, 2017;1–15 [DOI: 10.1111/jace.14987]

  6. A. Samin, C. D. Taylor, “A first principles investigation of the oxygen adsorption on Zr(0001) surface using cluster expansions”, Applied Surface Science 423 (2017) 1035–1044 [DOI: 10.1016/j.apsusc.2017.06.210].

  7. A. Samin, C. D. Taylor, “A computational thermodynamic and kinetic study of chlorine binding to the Zr(0001) surface.” Colloids and Surfaces A, 539, 92-100, (2017). [DOI: 10.1016/j.colsurfa.2017.11.075].

  8. J. Du, J.M. Rimsza, "Atomistic computer simulations of water interactions and dissolution of inorganic glasses" npj Materials Degradation, (2017). [DOI: 10.1038/s41529-017-0017-y

  9. G. Yao, Z. Zhang, J. Wang, “Beta transmutations in apatites with ferric iron as an electron acceptor – implication for nuclear waste form development,” Phys. Chem. Chem. Phy.s, 19, (2017) 25487-25497 [DOI: 10.1039/C7CP02846F]. 

  10. M. Ren, L. Deng, J. Du, “Bulk, surface structures and properties of sodium borosilicate and boroaluminosilicate nuclear waste glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 476 (2017) 87 [DOI: 10.1016/j.jnoncrysol.2017.09.030].

  11. Philip C. Roth, Hongzhang Shan, David Riegner, Nikolas Antolin, Sarat Sreepathi, Leonid Oliker, Samuel Williams, Shirley Moore, and Wolfgang Windl. “Performance analysis and optimization of the RAMPAGE metal alloy potential generation software,” in Proceedings of the 4th ACM SIGPLAN International Workshop on Software Engineering for Parallel Systems (SEPS 2017). ACM, New York, NY, USA, 11-20. [DOI: 10.1145/3141865.3141868]

  12. A. Samin, C.D. Taylor, "First-Principles Investigation of Surface Properties and Adsorption of Oxygen on Ni-22Cr and the Role of Molybdenum" Corrosion Science, (2018). [DOI: 10.1016/j.corsci.2018.02.017]

  13. C.D. Taylor, P. Lu, J. Saal, G.S. Frankel, J.R. Scully, "Integrated Computational Materials Engineering of Corrosion Resistant Alloys" npj Materials Degradation, (2018). [DOI: 10.1038/s41529-018-0027-4

  14. Z. Zhang, A. Heath, K.T. Valsaraj, W.L. Ebert, T. Yao, J. Lian, J. Wang, "Mechanism of iodine release from iodoapatite in aqueous solution" RSC advances, 8, 3951-3957, (2018). [DOI: 10.1039/C7RA11049A]

  15. M. Collin, M. Fournier, , T. Charpentier, M. Moskura, J. Deng, R. Ren, J. Du, S. Gin, "The structure of ISG glass and the properties of its passivating layer formed in neutral pH conditions" npj Materials Degradation, (2018). [DOI: 10.1038/s41529-017-0025-y

  16. L. Deng, J. Du, "Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations" The Journal of Chemical Physics, 148, (2018). [DOI: 10.1063/1.5007083]

  17. J. R. Scully, "Future Frontiers in Corrosion Science and Engineering", Part I Corrosion, 74, 3-4, (2018). [DOI: 10.5006/2734]

  18. W. Zhu, G. Xin, Y. Wang, X. Min, T. Yao, W. Xu, M. Fang, S. Shi, J. Shi, J. Lian, "Tunable optical properties and stability of lead free all inorganic perovskites (Cs2SnIxCl6-x)" Journal of Materials Chemistry A, 6, 2577-2584, (2018). [DOI: 10.1039/C7TA10040J

  19. Lu, X; Deng, L.; Du, J., Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations, Journal of Non-Crystalline Solids, 2018. 491 141-150 (2018). [DOI: 10.1016/j.jnoncrysol.2018.04.013]

  20. Collin, M.; Fournier, M.; Charpentier, T.; Moskura, M.; Gin, S., Impact of Alkali on the passivation of silicate glass? npj Materials Degradation 2018, Accepted. [DOI: 10.1038/s41529-018-0036-3]

  21. Frankel, G.S.; Vienna, J.D.; Lian, J; Scully, J.R.; Gin, S.; Ryan, J.V.; Kim, S.H.; Windl, W.; Du, J., A Comparative Review of the Aqueous Corrosion of Glasses, Crystalline Ceramics, and Metals, npj Materials Degradation, 2018, Accepted. [DOI: 10.1038/s41529-018-0037-2

  22. Lu, Pin; Saal, J.E.; Olson, G.B.; Li, T.; Swanson, O.J.; Frankel, G.S.; Gerald, A.Y.; Quiambao, K.F.;  Scully, J.R., Computational Materials Design of a Corrosion Resistant High Entropy Alloy for Harsh Environments 2018, Scripta Materialia, Accepted. [DOI: 0.1016/j.scriptamat.2018.04.040]

  23. Deng, L., Du, J., Development of boron oxide potentials for computer simulations of multicomponent oxide glasses. Journal of the American Ceramic Society 102(5) 2482-2505, (2018) [DOI: 10.1111/jace.16082]. 

  24. Mahadevan, T.S.; Du, J., Evaluation Water Reactivity at Silica Surface Using Reactive Potentials. Journal of Physical Chemistry C 2018, Accepted [DOI: 10.1021/acs.jpcc.7b12653].

  25. Samin, A.J.; Taylor, C.D.A Combined Density Functional Theory and Monte Carlo Investigation of the Competitive Adsorption of Atomic Oxygen and Chlorine to the Ni (111) Surface Journal of The Electrochemical Society, 165, C302, (2018). [DOI: 10.1149/2.0031807jes]

  26. Samin, A.J.; Taylor, C.D.A one-dimensional time-dependent model for studying oxide film growth on metallic surfaces Journal of Applied Physics, 123, 245303, (2018). [DOI: 10.1063/1.5024211]

  27. Gin, S.; Collin, M.; Jollivet, P.; Fournier, M.; Minet, Y.; Dupuy, L.; Mahadevan, T.; Kerisit, S.; Du, J.Dynamics of self-reorganization explains passivation of silicate glasses Nature Communications, 9, 2169, (2018). [DOI: 10.1038/s41467-018-04511-2]

  28. Liu, H.; Ngo, D.; Ren, M.; Du, J.; Kim, S.H.Effects of surface initial condition on aqueous corrosion of glass—A study with a model nuclear waste glass Journal of American Ceramic Society, , , (2018). [DOI: 10.1111/jace.16016]

  29. Li, T.; Scully, J.R.; Frankel, G.S.Localized Corrosion: Passive Film Breakdown vs Pit Growth Stability: Part II. A Model for Critical Pitting Temperature Journal of The Electrochemical Society, 165, 484, (2018). [DOI: 10.1149/2.0591809jes]

  30.  Li, T.; Scully, J.R.; Frankel, G.S.Localized Corrosion: Passive Film Breakdown vs. Pit Growth Stability: Part III. A Unifying Set of Principal Parameters and Criteria for Pit Stabilization and Salt Film FormationJournal of The Electrochemical Society, 165, C762, (2018). [DOI: 10.1149/2.0251811jes

  31. Quiambao, K.F.; McDonnell, S.J.; Schreiber, D.K.; Gerard, A.Y.; Freedy, K.M.; Lu, P.; Saal, J.E.; Frankel, G.S.; Scully, J.R.Passivation of a Corrosion Resistant High Entropy Alloy in Non-oxidizing Sulfate Solutions Acta Materialia, , , (2018). [DOI: 10.1016/j.actamat.2018.10.026]

  32.  Ngo, D.; Liu, H.; Sheth, N.; Lopez-Hallman, R.; Podraza, N.J.; Collin, M.; Gin, S.; Kim, S.H.Spectroscopic ellipsometry study of thickness and porosity of the alteration layer formed on international simple glass surface in aqueous corrosion conditions npj Materials Degradation, 2, 20, (2018). [DOI: 10.1038/s41529-018-0040-7]

  33. Lu, X.; Deng, L.; Kerisit, S.; Du, J.Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses npj Materials Degradation, 2, 19, (2018). [DOI: 10.1038/s41529-018-0041-6]

  34. Schreibera, D.K.; Perea, D.E.; Ryan, J.V.; Evans, J.E.; Vienna, J.D.A method for site-specific and cryogenic specimen fabrication of liquid/solidinterfaces for atom probe tomography Ultramicroscopy, 194, 89, (2018). [DOI: 10.1016/j.ultramic.2018.07.010]

  35. Luo, J.; Smith, N.J.; Pantano, C.G.; Kim, S.H.Complex refractive index of silica, silicate, borosilicate, and boroaluminosilicate glasses – Analysis of glass network vibration modes with specular-reflection IR spectroscopy Journal of Non-Crystalline Solids, 494, 94, (2018). [DOI: 10.1016/j.jnoncrysol.2018.04.050

  36. Vienna, J.D.; Neeway, J.J.; Ryan, J.V.; Kerisit, S.N.Impacts of glass composition, pH, and temperature on glass forward dissolution rate npj Materials Degradation, 2, 22, (2018). [DOI: 10.1038/s41529-018-0042-5

  37. Collin, M.; Gin, S.; Dazas, B.; Mahadevan, T.; Du, J.; Bourg, I.C.Molecular Dynamics Simulations of Water Structure and Diffusion ina 1 nm Diameter Silica Nanopore as a Function of Surface Chargeand Alkali Metal Counterion Identity Journal of Physical Chemistry C, 122, 17764, (2018). [DOI: 10.1021/acs.jpcc.8b03902]

  38. Rimsza, J.M.; Du, J.Nanoporous silica gel structures and evolution from reactive force field-based molecular dynamics simulations npj Materials Degradation, 2, 18, (2018). [DOI: 10.1038/s41529-018-0039-0

  39. Vienna, J.D.; Crum, J.V.Non-linear effects of alumina concentration on Product Consistency Test response of waste glasses Journal of Nuclear Materials, 511, 396, (2018). [DOI: 10.1016/j.jnucmat.2018.09.040

  40. D.Taylor, C.; Li, S.; J.Samin, A.Oxidation versus salt-film formation: Competitive adsorption on aseries of metals from first-principles Electrochimica Acta, 269, 93, (2018). [DOI: 10.1016/j.electacta.2018.02.150]

  41. Sheth, N.; Ngo, D.; Banerjee, J.; Zhou, Y.; Pantano, C.G.; Kim, S.H.Probing Hydrogen-Bonding Interactions of Water Molecules Adsorbed on Silica, Sodium Calcium Silicate, and Calcium Aluminosilicate Glasses Journal of Physical Chemistry C, 122, 17792, (2018). [DOI: 10.1021/acs.jpcc.8b04233]

  42. Lu, X., Ren, M., Lu, D., Benmore, C.J., Du, J. Structural features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations, Journal of Nuclear Materials 515 (2019) 284-293 [DOI: 10.1016/j.jnucmat.2018.12.041]

  43. Lu, X., Deng, L., Gin, S., & Du, J., A Quantitative Structure-Property Relationship (QSPR) Analysis of ZrO2-Containing Soda-Lime Borosilicate Glasses. The Journal of Physical Chemistry B. 2019, 123 (6), pp 1412–1422, (2019) [DOI: 10.1021/acs.jpcb.8b11108].

  44. Glover, M.H.C., Rafla, V., Bland, L., Scully, J.R., Progress in Development of Electrochemical Methods in Corrosion Science and Engineering, ASTM International, (2019). [DOI: 10.1520/STP160920170247]

  45. Li, T., Swanson, O.J., Frankel, G.S., Gerard, A.Y., Lu, P., Saal, J.E., Scully, J.R., Localized corrosion behavior of a single-phase non-equimolar high entropy alloy, Electrochimica Acta, 306, 71-84, (2019). [DOI: 10.1016/j.electacta.2019.03.104]

  46. Lutton-Cwalina, K., Demarest, C.R., Gerard, A.Y., Scully, J.R., Revisiting the effects of molybdenum and tungsten alloying on corrosion behavior of nickel-chromium alloys in aqueous corrosion, Current Opinion in Solid State and Materials Science, (2019). [DOI: 10.1016/j.cossms.2019.03.002]

  47. Scully, J.R., Future Frontiers in Corrosion Science and Engineering, Part II: Managing the Many Stages of Corrosion, Corrosion, 75 (2019) 123-125. [DOI: 10.5006/3132]

  48. Li, T., Scully, J.R., Frankel, G.S., Localized Corrosion: Passive Film Breakdown vs. Pit Growth Stability: Part IV. The Role of Salt Film in Pit Growth: A Mathematical Framework, Journal of The Electrochemical Society, 166, C115-C124, (2019). [DOI: 10.1149/2.0211906jes]

  49. Samin, A.J., Taylor, C.D., An Analysis of Limiting Cases for the Metal Oxide Film Growth Kinetics Using an Oxygen Defects Model Accounting for Transport and Interfacial Reactions. Journal of Non-Equilibrium Thermodynamics, 43(4), 317-326, (2018). [DOI: 10.1515/jnet-2018-0018]

  50. Zhu, W., Xin, G., Scott, S.M., Xu, W., Yao, T., Gong, B., Wang, Y., Li, M., Lian, J., Deciphering the degradation mechanism of the lead-free all inorganic perovskite Cs2SnI6, npj Materials Degradation 7 (2019) [DOI: 0.1038/s41529-019-0068-3]

  51. Zhu, W., Yao, T., Shen, J., Xu., W., Gong, B., Wang, Y., Lian, J., In situ Investigation of Water Interaction with Lead-Free All Inorganic Perovskite (Cs2SnIxCl6−x), Journal of Physical Chemistry B 123, 2019, 9575–9581, (2019) [DOI: 10.1021/acs.jpcc.9b00720].

  52. Zhang, Z., Ebert, W.L., Yao, T., Lian, J., Valsaraj, K.T., Wang, J., Chemical durability of iodoapatite in aqueous solution. ACS Earth and Space Chemistry. 3(3), 452-462, (2019) [DOI: 10.1021/acsearthspacechem.8b00162]

  53. Collin, M., Gin, S., Jollivet, P., Dupuy, L., Dauvois, V., Duffours, L., ToF-SIMS depth profiling of altered glass. npj Materials Degradation 3, 14, (2019) [doi: 10.1038/s41529-019-0076-3]

  54. Lu, X., Sun, R., Huang L., Ryan, J.V., Vienna, J.D., Du, J., Effect of vanadium oxide addition on thermomechanical behaviors of borosilicate glasses: Toward development of high crack resistant glasses for nuclear waste disposal, Journal of Non-Crystalline Solids, 515, 88-97 (2019) [10.1016/j.jnoncrysol.2019.04.009]

  55. Ke, H. and Taylor, C., 2019. Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion. CORROSION. [DOI: 10.5006/3050]

  56. Mahadevan, T. S., Sun, W., & Du, J. (2019). Development of Water Reactive Potentials for Sodium Silicate Glasses. The Journal of Physical Chemistry B. [DOI: 10.1021/acs.jpcb.9b02216]