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Over the past years, our team has taken a concerted effort to integrate computational modules into courses across the undergraduate curriculum, in order to equip students with computational skills in a variety of contexts that span the field of Materials Science and Engineering. This effort has proven sustainable during the recent period of online transition of many courses, illustrating one of the benefits of computational modules. The most recent addition to our set of modules included a visualization component that was incorporated into our introductory freshman course for the first time in Fall 2019. Students can perform this module either using local computing labs, access those resources remotely, or can use their own computers. In the Fall of 2020, we modified this module and expanded it towards the utilization of a materials database to teach students how to search for materials with specific properties. The results were then interfaced with the previously existing visualization module to connect the structure and symmetry of materials with their properties and to compare them with experimental results. We implement a more detailed survey to learn to what extent students gained the capability of using databases for future research and education. We will also use these responses to further develop and improve our existing modules. 

Na-ion conducting solid electrolytes can enable both the enhanced safety profile of all-solid-state-batteries and the transition to an earth-abundant charge-carrier for large-scale stationary storage. In this work, we developed new perovskite-structured Na-ion conductors from the analogous fast Li-ion conducting Li 3 x La 2/3− x TiO 3 (LLTO), testing strategies of chemo-mechanical and defect engineering. Na x La 2/3−1/3 x ZrO 3 (NLZ) and Na x La 1/3−1/3 x Ba 0.5 ZrO 3 (NLBZ) were prepared using a modified Pechini method with varying initial stoichiometries and sintering temperatures. With the substitution of larger framework cations Zr 4+ and Ba 2+ on B- and A-sites respectively, NLZ and NLBZ both had larger lattice parameters compared to LLTO, in order to accommodate and potentially enhance the transport of larger Na ions. Additionally, we sought to introduce Na vacancies through (a) sub-stoichiometric Na : La ratios, (b) Na loss during sintering, and (c) donor doping with Nb. AC impedance spectroscopy and DC polarization experiments were performed on both Na 0.5 La 0.5 ZrO 3 and Na 0.25 La 0.25 Ba 0.5 ZrO 3 in controlled gas environments (variable oxygen partial pressure, humidity) at elevated temperatures to quantify the contributions of various possible charge carriers (sodium ions, holes, electrons, oxygen ions, protons). Our results showed that the lattice-enlarged NLZ and NLBZ exhibited ∼19× (conventional sintering)/49× (spark plasma sintering) and ∼7× higher Na-ion conductivities, respectively, compared to unexpanded Na 0.42 La 0.525 TiO 3 . Moreover, the Na-ion conductivity of Na 0.5 La 0.5 ZrO 3 is comparable with that of NaNbO 3 , despite having half the carrier concentration. Additionally, more than 96% of the total conductivity in dry conditions was contributed by sodium ions for both compositions, with negligible electronic conductivity and little oxygen ion conductivity. We also identified factors that limited Na-ion transport: NLZ and NLBZ were both challenging to densify using conventional sintering without the loss of Na because of its volatility. With spark plasma sintering, higher density can be achieved. In addition, the NLZ perovskite phase appeared unable to accommodate significant Na deficiency, whereas NLBZ allowed some. Density functional theory calculations supported a thermodynamic limitation to creation of Na-deficient NLZ in favor of a pyrochlore-type phase. Humid environments generated different behavior: in Na 0.25 La 0.25 Ba 0.5 ZrO 3 , incorporated protons raised total conductivity, whereas in Na 0.5 La 0.5 ZrO 3 , they lowered total conductivity. Ultimately, this systematic approach revealed both effective approaches and limitations to achieving super-ionic Na-ion conductivity, which may eventually be overcome through alternative processing routes. 

Computational methods have become increasingly used in both academia and industry. At the University of Illinois Urbana Champaign, the Department of Materials Science and Engineering (MSE), as part of a university-funded educational innovation program, has integrated computation throughout its undergraduate courses since 2014. Within this curriculum, students are asked to solve practical problems related to their coursework using computational tools in all required courses and some electives. Partly in response to feedback from students, we have expanded our current curriculum to include more computational modules. A computational module was added to the freshman Introduction to Materials Science and Engineering class; thus, students will be expected to use computational tools from their first year onwards. In this paper, we survey students who are currently taking courses with integrated computation to explore the effects of gradually introducing students to programming as well as both macro- and micro-scale simulations over multiple years. We investigate the improving confidence level of students, their attitude towards computational tools, and their satisfaction with our curriculum reform. We also updated our survey to be more detailed and consistent between classes to aid in further improvements of our MSE curriculum. 

A computational approach has become an indispensable tool in materials science research and related industry. At the University of Illinois, Urbana-Champaign, our team at the Department of Materials Science and Engineering (MSE), as part of a Strategic Instructional Initiatives Program (SIIP), has integrated computation into multiple MSE undergraduate courses over the last years. This has established a stable environment for computational education in MSE undergraduate courses through the duration of the program. To date, all MSE students are expected to have multiple experiences of solving practical problems using computational modules before graduation. In addition, computer-based techniques have been integrated into course instruction through iClicker, lecture recording, and online homework and testing. In this paper, we seek to identify the impact of these changes beyond courses participating in the original SIIP project. We continue to keep track of students' perception of the computational curriculum within participating courses. Furthermore, we investigate the influence of the computational exposure on students' perspective in research and during job search. Finally, we collect and analyze feedback from department faculty regarding their experience with teaching techniques involving computation.