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REPORT OF THE BASIC RESEARCH NEEDS WORKSHOP a 0.5 0.4 bcc (T–T) Li-ion migration path fcc (T–O–T) Li-ion migration path bcc c b a 0.3 0.2 0.1 0.0 b 0.5 fcc 0.4 0.3 0.2 c 0.1 hcp c 0.4 0.3 0.2 0.1 ba 0.0 c 0.5 hcp (T–O–T) hcp (O–O) hcp (T–T) b 0.0 a Li-ion migration path Figure 3.5.3. Examples of Li-ion migration barriers calculated for three prototypical lattices: bcc (top), fcc (middle), and hcp (bottom). Octahedral and tetrahedral interstitial sites along the migration path are labeled with the symbols “O” and “T,” respectively. From Ref. 36. See also Ref. 44. Modeling and materials discovery are also closely linked with the other three research areas identified by this panel and discussed below. These include the search for alternative synthesis and fabrication, the refinement of interfaces for rapid ion transfer and electrochemical stability, and the evaluation of bulk and thin film electrolytes for both flaw tolerance and robustness with repetitive cycling. Understanding Synthesis and Creating Idealized Interfaces. As advances in computational chemistry identify novel solid electrolyte compositions with highly desirable properties, such as superionic conductivities and electrochemical stabilities, there is a concomitant need to advance the science of synthesis. These novel materials may exist at their thermodynamic equilibrium, or they may need stabilization at a metastable state far from equilibrium. Because synthesis is typically done on a trial-and-error basis, theoretically promising compounds may never be synthesized even in small quantities for property evaluation, let alone for a viable industrial-scale production. Improvements in predictive synthetic strategies are required to realize these new compositions and phases. Key scientific challenges include 1) achieving exquisite control over material compositions and structures by developing a comprehensive understanding of the chemical and physical phenomena of synthesis, 2) understanding how to consolidate loose electrolyte powders into dense solid electrolyte membranes while retaining key desirable properties, 3) establishing clear design principles for the integration of solid electrolytes into electrochemical cells with technologically-relevant electrochemical performance, and 4) developing fabrication strategies and cell designs that can accommodate the conflicting requirements at the composite cathode/electrolyte and metal anode/electrolyte interfaces. 134 PANEL 5 REPORT Energy (eV) Energy (eV) Energy (eV)PDF Image | Next Generation Electrical Energy Storage
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