<p>Compared to the widely investigated crystalline polymorphs of gallium oxide (<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_93874_Article_IEq1.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="47" /> </InlineMediaObject> <EquationSource Format="TEX">\({\text {Ga}_{2}\text {O}_{3}}\)</EquationSource> </InlineEquation>), knowledge about its amorphous state is very limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic simulations to investigate the formation and plastic behavior of amorphous <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_93874_Article_IEq2.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="47" /> </InlineMediaObject> <EquationSource Format="TEX">\({\text {Ga}_{2}\text {O}_{3}}\)</EquationSource> </InlineEquation> (a-<InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_93874_Article_IEq3.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="47" /> </InlineMediaObject> <EquationSource Format="TEX">\({\text {Ga}_{2}\text {O}_{3}}\)</EquationSource> </InlineEquation>). Amorphization of gallium oxide melt is successfully observed at ultrahigh cooling rates, including a distinct glass transition. The glass transition temperature is evaluated to range from 1234 to 1348 K at different cooling rates. Structural analysis shows similarities between a-<InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_93874_Article_IEq4.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="47" /> </InlineMediaObject> <EquationSource Format="TEX">\({\text {Ga}_{2}\text {O}_{3}}\)</EquationSource> </InlineEquation> and amorphous alumina (a-<InlineEquation ID="IEq5"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_93874_Article_IEq5.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="43" /> </InlineMediaObject> <EquationSource Format="TEX">\({\text {Al}_{2}\text {O}_{3}}\)</EquationSource> </InlineEquation>) in many aspects, including pair distribution function, coordination distribution, and bond angle distribution. In the tension simulations, highly plastic behavior at room temperature is observed, highly comparable to a-<InlineEquation ID="IEq6"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_93874_Article_IEq6.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="43" /> </InlineMediaObject> <EquationSource Format="TEX">\({\text {Al}_{2}\text {O}_{3}}\)</EquationSource> </InlineEquation>. Based on multiple quantitative characterization results, we show that a-<InlineEquation ID="IEq7"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_93874_Article_IEq7.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="47" /> </InlineMediaObject> <EquationSource Format="TEX">\({\text {Ga}_{2}\text {O}_{3}}\)</EquationSource> </InlineEquation> exhibits a higher nucleation rate of localized plastic strain events compared to a-<InlineEquation ID="IEq8"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_93874_Article_IEq8.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="43" /> </InlineMediaObject> <EquationSource Format="TEX">\(\text {Al}_{2}\text {O}_{3}\)</EquationSource> </InlineEquation>, which can increase the material’s resistance to shear banding formation during deformation.</p>

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Large-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracy

  • Jiahui Zhang,
  • Junlei Zhao,
  • Jesper Byggmästar,
  • Erkka J. Frankberg,
  • Antti Kuronen

摘要

Compared to the widely investigated crystalline polymorphs of gallium oxide ( \({\text {Ga}_{2}\text {O}_{3}}\) ), knowledge about its amorphous state is very limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic simulations to investigate the formation and plastic behavior of amorphous \({\text {Ga}_{2}\text {O}_{3}}\) (a- \({\text {Ga}_{2}\text {O}_{3}}\) ). Amorphization of gallium oxide melt is successfully observed at ultrahigh cooling rates, including a distinct glass transition. The glass transition temperature is evaluated to range from 1234 to 1348 K at different cooling rates. Structural analysis shows similarities between a- \({\text {Ga}_{2}\text {O}_{3}}\) and amorphous alumina (a- \({\text {Al}_{2}\text {O}_{3}}\) ) in many aspects, including pair distribution function, coordination distribution, and bond angle distribution. In the tension simulations, highly plastic behavior at room temperature is observed, highly comparable to a- \({\text {Al}_{2}\text {O}_{3}}\) . Based on multiple quantitative characterization results, we show that a- \({\text {Ga}_{2}\text {O}_{3}}\) exhibits a higher nucleation rate of localized plastic strain events compared to a- \(\text {Al}_{2}\text {O}_{3}\) , which can increase the material’s resistance to shear banding formation during deformation.