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)