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SUMMARY:Finding Useful Metastable Materials – New Perspectives on an Old
  Problem
DTSTART:20230322T101500
DTSTAMP:20260407T160002Z
UID:2274855bc1a6180e4e7e68b288b484ee649de18fb3c3858922cb3100
CATEGORIES:Conferences - Seminars
DESCRIPTION: Prof. Vladan Stevanović\n\nColorado School of Mines & Nati
 onal Renewable Energy Laboratory\, Golden\, CO\, USA\nLarge-scale deploym
 ent of first-principles electronic structure calculations in combination w
 ith the ever-increasing power and availability of massively parallel super
 computers have launched in past couple of decades an entirely new paradigm
  in modern materials science. Intuition and serendipity that were the hall
 marks of materials discovery are now complemented by theory-guided searche
 s\, which have resulted in a number of important findings. However\, using
  theory and computations to propose\, with a high degree of confidence\, n
 ovel and useful metastable materials still represents a significant challe
 nge. In this talk I will present our recent attempts to solving some of th
 e problems hindering theory-guided discovery and design of metastable phas
 es with the particular focus on covalent and partially ionic solids. More 
 specifically\, I will discuss experimental realizability (synthesizability
 ) of metastable crystalline phases (or polymorphs) in connection to the sp
 ecific features of the potential energy surface[1] leading to an effectiv
 e computational methodology to search for\, and rank potentially metastabl
 e states according to their realizability. Next\, I will talk about our ef
 forts in developing computational methods to enable large-scale assessment
  of the polymorph lifetimes [2\,3]. These are predicated on the novel sol
 ution to the problem of finding an optimal atom-to-atom mapping between in
 finitely periodic systems. Lastly\, an emerging description of disordered 
 and glassy systems as statistical ensembles of ordered/crystalline local m
 inima on the potential energy surface[4] will be discussed. This approach
  enables predictive modeling of atomic disorder and glasses without the ne
 ed for experimental inputs. In all of these areas our recent developments 
 offer predictions of relevant properties\, which\, in turn\, allow for mor
 e rational and reliable searches for useful metastable materials. \nRefs:
 \n[1] V. Stevanović\, Phys. Rev. Lett. 116\, 075503 (2016) \n[2] F. Ther
 rien\, P. Graf\, and V. Stevanović\, J. Chem. Phys. 152\, 074106 (2020) 
 \n[3] F. Therrien\, and V. Stevanović\, Phys. Rev. Lett. 125\, 125502 (20
 20)\n[4] E. B. Jones and V. Stevanović\, npj Comput Mater 6\, 56 (2020) 
 \n 
LOCATION:PH L1 503 https://plan.epfl.ch/?room==PH%20L1%20503
STATUS:CONFIRMED
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