Between Harmonic Crystal and Glass: Solids with Dimpled Potential-Energy Surfaces Having Multiple Local Energy Minima

Zarkevich, Nikolai A.; Johnson, Duane D.

doi:10.3390/cryst12010084

Title: Between Harmonic Crystal and Glass: Solids with Dimpled Potential-Energy Surfaces Having Multiple Local Energy Minima

Journal Article · Sat Jan 08 00:00:00 EST 2022 · Crystals

DOI:https://doi.org/10.3390/cryst12010084· OSTI ID:1842215

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Ames Lab., Ames, IA (United States); NASA Ames Research Center (ARC), Moffett Field, Mountain View, CA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Solids with dimpled potential-energy surfaces are ubiquitous in nature and, typically, exhibit structural (elastic or phonon) instabilities. Dimpled potentials are not harmonic; thus, the conventional quasiharmonic approximation at finite temperatures fails to describe anharmonic vibrations in such solids. At sufficiently high temperatures, their crystal structure is stabilized by entropy; in this phase, a diffraction pattern of a periodic crystal is combined with vibrational properties of a phonon glass. As temperature is lowered, the solid undergoes a symmetry-breaking transition and transforms into a lower-symmetry phase with lower lattice entropy. Here, we identify specific features in the potential-energy surface that lead to such polymorphic behavior; we establish reliable estimates for the relative energies and temperatures associated with the anharmonic vibrations and the solid–solid symmetry-breaking phase transitions. We show that computational phonon methods can be applied to address anharmonic vibrations in a polymorphic solid at fixed temperature. To illustrate the ubiquity of this class of materials, we present a range of examples (elemental metals, a shape-memory alloy, and a layered charge-density-wave system); we show that our theoretical predictions compare well with known experimental data.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: DE-AC02-07CH11358

OSTI ID:: 1842215

Report Number(s):: IS-J-10,705

Journal Information:: Crystals, Vol. 12, Issue 1; ISSN 2073-4352

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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Title: Between Harmonic Crystal and Glass: Solids with Dimpled Potential-Energy Surfaces Having Multiple Local Energy Minima

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