BEGIN:VCALENDAR VERSION:2.0 PRODID:-//ZContent.net//ZapCalLib 1.0//EN CALSCALE:GREGORIAN METHOD:PUBLISH BEGIN:VEVENT SUMMARY:Finding Useful Metastable Materials – New Perspectives on an Old Problem LOCATION:Chemistry A101 TZID:America/Denver DTSTART:20240326T160000 UID:2026-05-06-14-09-17@natsci.colostate.edu DTSTAMP:20260506T140917 Description:About the Seminar:\n\nLarge-scale deployment of first-principle s electronic structure calculations in combination with the ever-increasin g power and availability of massively parallel supercomputers have launche d in past couple of decades an entirely new paradigm in modern materials s cience. Intuition and serendipity that were the hallmarks of materials dis covery are now complemented by theory-guided searches\, which have resulte d in a number of important findings. However\, using theory and computatio ns to propose\, with a high degree of confidence\, novel and useful metast able materials still represents a significant challenge. In this talk I wi ll present our recent attempts to solving some of the problems hindering t heory-guided discovery and design of metastable phases with the particular focus on covalent and partially ionic solids. More specifically\, I will discuss experimental realizability (synthesizability) of metastable crysta lline phases (or polymorphs) in connection to the specific features of the potential energy surface[1] leading to an effective computational methodo logy to search for\, and rank potentially metastable states according to t heir realizability. Next\, I will talk about our efforts in developing com putational methods to enable large-scale assessment of the polymorph lifet imes.[2]\,[3] These are predicated on the novel solution to the problem of finding an optimal atom-to-atom mapping between infinitely periodic syste ms. Lastly\, an emerging description of disordered and glassy systems as s tatistical ensembles of ordered/crystalline local minima on the potential energy surface[4] will be discussed. This approach enables predictive mode ling of atomic disorder and glasses without the need for experimental inpu ts. In all of these areas our recent developments offer predictions of rel evant properties\, which\, in turn\, allow for more rational and reliable searches for useful metastable materials.\n\n[1] V. Stevanović\, Phys. Re v. Lett. 116\, 075503 (2016)\n\n[2] F. Therrien\, P. Graf\, and V. Stevano vić\, J. Chem. Phys. 152\, 074106 (2020)\n\n[3] F. Therrien\, and V. Stev anović\, Phys. Rev. Lett. 125\, 125502 (2020)\n\n[4] E. B. Jones and V. S tevanović\, npj Comput Mater 6\, 56 (2020)\n\n \;\n\nAbout the Speake r: \n\nA theoretical physicist working in computational materials science . Currently an Associate Professor in the Department of Metallurgy and Mat erials Engineering\, Colorado School of Mines\, with joint appointment at the National Renewable Energy Laboratory (NREL). Vladan’s research stand s at the intersection between applied solid-state physics\, material scien ce\, large-scale computations and big data. Motivated by renewable energy applications (photovoltaic\, thermoelectric\, power electronics and other) \, his work combines development and use of computational methods to predi ctively model relevant properties of solids with the goal to facilitate di scovery and design of novel functional materials. Before joining Colorado School of Mines\, he spent two years as a postdoctoral researcher at NREL and obtained his degrees from École Polytechnique Fédérale de Lausanne (EPFL)\, Switzerland\, and Faculty of Physics\, University of Belgrade\, S erbia. 4:00 pm END:VEVENT END:VCALENDAR