Toward Rational Discovery and Design of Metastable Materials*

Metastable materials, both crystalline and amorphous, are invaluable in our daily lives. Classic examples include diamond, glass, or solid chocolate. However, despite the relevance of metastable materials and despite a rather extensive knowledge of the phenomenology of metastability, our ability to rationally discover and design metastable forms of matter is rather limited. In this talk I will present our recent attempts to resolving some of the issues hindering rational discovery and design of functional metastable phases. More specifically, I will discuss the experimental realizability of metastable polymorphs in connection to various features of the potential energy surface¹ that can be assessed using modern first-principles calculations leading to a robust methodology to identifying realizable metastable states. Next, I will talk about our efforts in developing computational methods to enable large-scale assessment of the kinetics of polymorphic transformations^2,3 predicated on the novel solution to the problem of finding an optimal atom-to-atom mapping between infinitely periodic systems. Lastly, I will present an alternative description of covalent and ionic glassy solids as statistical ensembles of crystalline local minima on the potential energy surface,⁴ which opens the door to fully predictive approaches without the need for experimental inputs.
¹V. Stevanović, Phys. Rev. Lett. 116, 075503 (2016)
²F. Therrien, P. Graf, and V. Stevanović, J. Chem. Phys. 152, 074106 (2020)
³F. Therrien, and V. Stevanović, Phys. Rev. Lett. 125, 125502 (2020)
⁴E. B. Jones and V. Stevanović, npj Comput Mater 6, 56 (2020)