Normal mode description of phases of matter: Application to heat capacity

Moon, Jaeyun; Thébaud, Simon; Lindsay, Lucas; Egami, Takeshi

doi:10.1103/PhysRevResearch.6.013206

Title: Normal mode description of phases of matter: Application to heat capacity

Journal Article · 25 February 2024 · Physical Review Research

DOI: https://doi.org/10.1103/PhysRevResearch.6.013206 · OSTI ID:2311915

Moon, Jaeyun; Thébaud, Simon; Lindsay, Lucas; Egami, Takeshi

Understanding thermodynamics in liquids at the atomic level is challenging because of strong atomic interactions and lack of spatial symmetry. Recent prior theoretical works have focused on describing heat capacity of liquids in terms of phonon-like excitations but often rely on fitting factors and assumptions. In this work, we propose characterizing various phases in terms of instantaneous normal modes (INMs) of structural snapshots from molecular dynamics simulations of single-element systems over wide ranges of temperature and pressure. We use the INMs to build a mode-level microscopic description of heat capacity and demonstrate that heat capacity of liquids can be described by a combination of both solidlike and gaslike degrees of freedom, leading to a more unified framework to fundamentally describe heat capacity of all three phases of matter: solid, liquid, and gas. Published by the American Physical Society 2024

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2311915

Alternate ID(s):: OSTI ID: 2317788

Journal Information:: Physical Review Research, Journal Name: Physical Review Research Journal Issue: 1 Vol. 6; ISSN PPRHAI; ISSN 2643-1564

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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