scholarly journals Inherent anharmonicity of harmonic solids

2022 ◽  
Author(s):  
Matthias Agne ◽  
Shashwat Anand ◽  
Jeffrey Snyder
Keyword(s):  
Thermal Conductivity ◽  
Thermal Expansion ◽  
Kinetic Energy ◽  
Harmonic Approximation ◽  
Grüneisen Parameter ◽  
Mass Model ◽  
Gruneisen Parameter ◽  
Atomic Vibrations ◽  
New Ideas ◽  
Anharmonic Interactions

Abstract Atomic vibrations, in the form of phonons, are foundational in describing the thermal behavior of materials. The possible frequencies of phonons in materials are governed by the complex bonding between atoms, which is physically represented by a spring-mass model that can account for interactions (spring forces) between the atoms (masses). The lowest order, harmonic, approximation only considers linear forces between atoms and is thought incapable of explaining phenomena like thermal expansion and thermal conductivity, which are attributed to non-linear, anharmonic, interactions. Here we show that the kinetic energy of atoms in a solid produces a pressure much like the kinetic energy of atoms in a gas does. This vibrational or phonon pressure naturally increases with temperature, as it does in a gas, and therefore results in a thermal expansion. Because thermal expansion thermodynamically defines a Grüneisen parameter, which is a typical metric of anharmonicity, we show that even a harmonic solid will necessarily have some anharmonicity. A consequence of this phonon pressure model is a harmonic estimation of the Grüneisen parameter from the ratio of the transverse and longitudinal speeds of sound. We demonstrate the immediate utility of this model by developing a high-throughput harmonic estimate of lattice thermal conductivity that is comparable to other state-of-the-art estimations. By linking harmonic and anharmonic properties explicitly, this study provokes new ideas about the fundamental nature of anharmonicity, while also providing a basis for new materials engineering design metrics.

scholarly journals Thermal expansion and the Grüneisen parameter near the magnetic instability in

1997 ◽  
Vol 9 (23) ◽  
pp. 4917-4924 ◽  
Author(s):  
S Kambe ◽  
J Flouquet ◽  
P Lejay ◽  
P Haen ◽  
A de Visser
Keyword(s):  
Thermal Expansion ◽  
Grüneisen Parameter ◽  
Magnetic Instability ◽  
Gruneisen Parameter
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