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Meeting Materials Science & Technology 2019
Symposium Ceramics and Glasses Simulations and Machine Learning
Presentation Title Thermal Conductivity of a Glass Material by First-principles Molecular Dynamics: The Case of GeTe4
Author(s) Evelyne Martin, Carlo Massobrio
On-Site Speaker (Planned) Evelyne Martin
Abstract Scope Nanoscale thermal effects affect heat dissipation in electronic and photonic devices but increase the efficiency of thermoelectric modules. In particular, issues such as thermal cross talks are observed in modern non-volatile memories based on phase-change materials (PCMs). The comprehension of heat transport at short scale and the quantitative determination of the thermal properties (thermal conductivity of crystalline and amorphous PCMs; thermal interface resistances with their environment in the device) are still in their infancy due to the complexity of achieving quantitative characterizations. In the present work, we show that precise understanding of the thermal transport can be gained in a prototypical PCM, glassy GeTe4, by first-principles molecular dynamics. We make use of the approach-to-equilibrium molecular dynamics (AEMD) methodology and create a thermal transient in the simulation box to determine its thermal conductivity and discuss on the nature of the heat transport (propagons vs diffusons). See PCCP 19,9729(2017); JNCS 498,190(2018).
Proceedings Inclusion? Definite: At-meeting proceedings


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Thermal Conductivity of a Glass Material by First-principles Molecular Dynamics: The Case of GeTe4
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