Thermodynamically Stable One-Component Metallic Quasicrystals

TL;DR

This study uses classical density-functional theory to predict thermodynamically stable one-component metallic quasicrystals at finite temperatures, extending previous ground-state analyses.

Contribution

It introduces a finite-temperature analysis of metallic quasicrystals using density-functional theory, revealing stability conditions near crystalline mechanical stability limits.

Findings

Thermodynamically stable quasicrystals predicted at specific pseudopotential parameters.

Stability extends previous ground-state lattice-sum results.

Finite-temperature effects influence quasicrystal stability.

Abstract

Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing the free energies of several periodic crystals and rational approximant models of quasicrystals over a range of pseudopotential parameters, thermodynamically stable quasicrystals are predicted for parameters approaching the limits of mechanical stability of the crystalline structures. The results support and significantly extend conclusions of previous ground-state lattice-sum studies.