Charting the Molecular Dynamics Revolution: the silicon 1985-1989 transition

Datum

09.01.2025

Zeit

13:00 - 15:00

Sprecher

Daniele Macuglia

Zugehörigkeit

Department of History of Science, Technology and Medicine, Peking University

Serie

TUD nanoSeminar

Sprache

en

Hauptthema

Physik

Andere Themen

Physik

Host

Arezoo Dianat

Beschreibung

Molecular-simulation approaches to silicon crystallography developed significantly in the 1970s, and by 1985, with the introduction of the Stillinger-Weber potential, which incorporated two- and three-body terms, researchers laid the groundwork for simulating silicon’s melting dynamics. In 1987, this framework enabled the molecular dynamics simulation of equilibrium melting in silicon. The present analysis situates the trajectory of silicon phase transition simulations within a networked research environment, wherein institutions such as Argonne, AT&T Bell Laboratories, IBM, MIT, and SUNY Stony Brook collectively refined the theoretical and computational understanding of silicon’s structural behaviors. Contextualized within the broader debates on phase change mechanisms, this retrospective culminates in the 1989 identification of two distinct melting modes under superheated conditions: defect-mediated melting, nucleating at lattice imperfections such as grain boundaries and free surfaces, and homogeneous melting in defect-free crystals, triggered by the onset of a mechanical instability near the superheating limit. Detailed color figures illustrated atomic-scale transformations and provided clear visualizations of structural transitions in both defect-rich and pristine silicon environments. These findings highlight the changing role of visualizations in computational materials science, which transitioned from purely representational tools to active epistemic instruments, and contributed to a broader understanding of silicon’s structural behavior.

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Letztmalig verändert: 26.12.2024, 07:39:58