Metastable Materials Discovery in the Age of Large-Scale Computation: Article No. 031310

Felix Therrien, Eric Jones, Vladan Stevanovic

Research output: Contribution to journalArticlepeer-review

18 Scopus Citations


Computational materials discovery has been successful in predicting novel, technologically relevant materials. However, it has remained focused almost exclusively on finding ground-state structures. Now that the lower-hanging fruit has been found in many fields of application, materials exploration is moving toward metastable materials: higher energy phases that are stable at practical time scales. Because of the challenges associated with predicting which phases are realistic, this class of materials has remained relatively unexplored, despite numerous examples of metastable structures with unmatched properties (e.g., diamond). This article highlights recent advances in developing computational and theoretical methods for predicting useful and realizable metastable materials. Topics discussed cover (1) the latest strategies for identifying potential metastable phases, (2) methodologies for assessing which phases can be realized experimentally, and (3) current approaches to estimate the lifetime of metastable materials.
Original languageAmerican English
Number of pages17
JournalApplied Physics Reviews
Issue number3
StatePublished - 2021

NREL Publication Number

  • NREL/JA-5K00-81005


  • amorphous materials
  • density functional theory
  • molecular dynamics
  • phase transitions
  • polymorphism
  • potential energy surfaces
  • statistical thermodynamics
  • thermodynamic functions


Dive into the research topics of 'Metastable Materials Discovery in the Age of Large-Scale Computation: Article No. 031310'. Together they form a unique fingerprint.

Cite this