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All "Roads" Lead to Rocksalt Structure.

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Crystallography

Background:

  • The rocksalt crystal structure is prevalent in binary compounds.
  • Compounds with a rocksalt ground state typically lack long-lived metastable polymorphs.

Purpose of the Study:

  • To investigate the reasons behind the absence of polymorphism in rocksalt compounds.
  • To understand the statistical significance and kinetic stability of the rocksalt structure.

Main Methods:

  • Employed first-principles random structure sampling to explore configuration space.
  • Utilized transformation kinetics modeling to assess structural stability.
  • Studied three representative rocksalt compounds: MgO, TaC, and PbTe.

Main Results:

  • Random structure sampling indicated that the rocksalt basin of attraction is statistically dominant in configuration space for MgO, TaC, and PbTe.
  • Kinetics modeling demonstrated rapid transformation of other relevant structures, including 457 known A1B1 prototypes, to the rocksalt structure.
  • The rocksalt structure was found to be the only stable option under ambient conditions.

Conclusions:

  • The dominance of the rocksalt structure is attributed to its large basin of attraction and rapid transformation kinetics from other phases.
  • These findings explain the lack of polymorphism in binary rocksalt compounds.
  • The study provides insights into the selection of rocksalt for high-entropy ceramics and disordered ternary nitrides, and aids in predicting metastable states in solids.