Substrate-Induced Liquid Layering: A New Insight into the Heterogeneous Nucleation of Liquid Metals

Abstract

Abstract:Liquid layering, which is a general phenomenon adjacent to the solid substrates, is less understood for its role in heterogeneous nucleation. In this work, the structural features and dynamics of the liquid Al layers induced by the (0001) sapphire and the (0001) TiB 2 substrates, respectively, are quantitatively compared based on the ab initio molecular dynamics simulations. An almost fully ordered liquid Al layer is observed adjacent to the TiB 2 substrate above the Al melting point, while the liquid layers near the sapphire substrate are weakly ordered with virtually no in-plane translational symmetry. Further liquid layering is facilitated by the ordered liquid layer near the TiB 2 substrate, while impeded by the low in-plane ordering of the liquid layers near the sapphire substrate, resulting in different nucleation behaviors for the two systems. The difference in the liquid layering is caused, in part, by the lower adsorption strength at the sapphire-liquid Al interface than that at the TiB 2 -liquid Al interface. Additionally, the compressive stress imposed on the liquid layers seriously hinders the sapphire-induced liquid layering. We conclude from this work that the interfacial adsorption strength and mismatch alter the heterogeneous nucleation by influencing the features of the substrate-induced liquid layering.

Atomic Ordering at the Interfaces Between Liquid Aluminum and Polar AlN{0 0 0 1} Substrates

“…[47] The latter is due to the lack of periodicity of the whole systems. [8,[37][38][39][40][41][42] Test simulations from 200 eV to 400 eV showed the present cut-off energy is reasonably good. The liquid Al samples were generated by equilibrating for about 10 ps at 3000 K. Then, they were cooled to the designed temperature (1000 K) to eliminate excess internal stress and defects created at the high temperature.…”

“…[34][35][36] Recent attention has been paid to interfaces between liquid metal and oxide substrates. [10,11,[37][38][39][40][41][42] Here, we investigate prenucleation at the L-Al/AlN{0 0 0 1} interfaces using an AIMD method. We reveal formation of ordered Al layers terminating the substrates.…”

О Гетерогенном Зарождении При Затвердевании

“…Èññëåäîâàíèÿ [18] ïîêàçàëè, ÷òî ïðè êîíòàêòå ñ ïëîñêîñòüþ (0001)TiB 2 â ðàñïëàâå îáðàçóåòñÿ ñëîèñòàÿ ñòðóêòóðà ñ ïî÷òè ïîëíîñòüþ óïîðÿäî÷åííûì ñòðîåíèåì ñëîåâ àòîìîâ àëþìèíèÿ, òîãäà êàê ïðè êîíòàêòå ñ òàêîé aeå ïëîñêîñòüþ ñàïôèðà ñëîèñòàÿ ñòðóêòóðà õîòÿ è íàáëþäàåòñÿ, íî ðàñïîëîaeåíèå àòîìîâ àëþìèíèÿ â ñëîÿõ ðàçóïîðÿäî÷åíî. Àâòîðû [18] ïîëàãàþò, ÷òî ýòî ðàçëè÷èå âûçâàíî áîëåå ñèëüíîé àäñîðáöèîííîé ñâÿçüþ íà ãðàíèöå ñ TiB 2 , à òàêaeå ñóùåñòâåííî ìåíüøåé âåëè÷èíîé ïàðàìåòðà ðàññîãëàñîâàíèÿ ðåøåòîê TiB 2 è àëþìèíèÿ. Îïèñàííûå ðåçóëüòàòû ýêñïåðèìåíòà è ìîäåëèðîâàíèÿ ïîêàçûâàþò, ÷òî íàëè÷èå òâåðäûõ ÷àñòèö âûçûâàåò óïîðÿäî÷åíèå àòîìíîãî ñòðîåíèÿ â îêðóaeàþùåì èõ ðàñïëàâå.…”

The In-Plane Structure and Dynamic Property of the Homogeneous Al-Al Solid-Liquid Interface

“…The structure and properties of solid-liquid interfaces are related to a variety of important phenomena, such as nucleation [1,2], crystal growth [3,4] and the structure of amorphous phases [5,6]. Although they have attracted widespread attention for decades, they are still not well understood.…”