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<p>First principle simulations within the framework of the finite-temperature density functional formalism predict the existence of nonthermal phase transitions in gold on ultrafast timescales with increasing electron temperature. The Gibbs free energy phase diagram as a function of electronic temperature indicates two solid-solid phase transitions of fcc<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_89470_Article_IEq1.gif" Format="GIF" Height="6" Rendition="HTML" Resolution="72" Type="Linedraw" Width="21" /> </InlineMediaObject> <EquationSource Format="TEX">\(\rightarrow\)</EquationSource> </InlineEquation>hcp at an electronic temperature of 1.2 eV and hcp<InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_89470_Article_IEq2.gif" Format="GIF" Height="6" Rendition="HTML" Resolution="72" Type="Linedraw" Width="21" /> </InlineMediaObject> <EquationSource Format="TEX">\(\rightarrow\)</EquationSource> </InlineEquation>bcc at an electron temperature of 6.8 eV, while the ion lattice remains cold at zero temperature. We present a detailed analysis of the process of phonon-hardening in ultrafast-heated gold, using finite-temperature density functional perturbation theory simulations of the phonon spectra, the quantum thermodynamic phase diagram, and the thermoelastic properties.</p>

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Lattice stability of ultrafast-heated gold

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年2月13日

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  • Sam Azadi,
  • Justin S. Wark,
  • Sam M. Vinko

摘要

First principle simulations within the framework of the finite-temperature density functional formalism predict the existence of nonthermal phase transitions in gold on ultrafast timescales with increasing electron temperature. The Gibbs free energy phase diagram as a function of electronic temperature indicates two solid-solid phase transitions of fcc \(\rightarrow\) hcp at an electronic temperature of 1.2 eV and hcp \(\rightarrow\) bcc at an electron temperature of 6.8 eV, while the ion lattice remains cold at zero temperature. We present a detailed analysis of the process of phonon-hardening in ultrafast-heated gold, using finite-temperature density functional perturbation theory simulations of the phonon spectra, the quantum thermodynamic phase diagram, and the thermoelastic properties.