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Inherent Anharmonicity of Harmonic Solids.

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We demonstrate that atomic vibrations create a "phonon pressure," causing thermal expansion even in harmonic solids. This finding links harmonic and anharmonic properties, enabling new material design metrics.

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Thermodynamics

Background:

  • Atomic vibrations (phonons) dictate material thermal behavior.
  • The harmonic approximation models linear atomic forces, while anharmonic interactions explain thermal expansion and conductivity.
  • Current models often attribute thermal phenomena solely to anharmonicity.

Purpose of the Study:

  • To demonstrate that atomic kinetic energy generates a 'phonon pressure' in solids, analogous to gas pressure.
  • To show that this phonon pressure naturally leads to thermal expansion, even in harmonic systems.
  • To develop a harmonic estimation of the Grüneisen parameter and lattice thermal conductivity.

Main Methods:

  • Modeling atomic vibrations as a spring-mass system.
  • Introducing the concept of 'phonon pressure' arising from atomic kinetic energy.
  • Deriving a harmonic estimation for the Grüneisen parameter based on sound speeds.
  • Developing a high-throughput method for estimating lattice thermal conductivity.

Main Results:

  • Atomic kinetic energy in solids creates a temperature-dependent 'phonon pressure'.
  • This phonon pressure inherently causes thermal expansion, implying anharmonicity even in harmonic solids.
  • A harmonic Grüneisen parameter was estimated as the ratio of transverse to longitudinal sound speeds.
  • A high-throughput harmonic method for lattice thermal conductivity estimation showed comparable results to state-of-the-art methods.

Conclusions:

  • The study establishes a direct link between harmonic properties and anharmonic effects like thermal expansion.
  • It provides a new theoretical framework for understanding anharmonicity and its origins.
  • The findings offer a basis for novel material engineering design metrics, particularly for thermal properties.