Molecular-simulation approaches to silicon crystallography developed significantly in the 1970s, and by 1985, with the introduction of the Stillinger-Weber potential, which incorporated both 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.
Daniele Macuglia is an Assistant Professor at Peking University and a historian of science specializing in the history of molecular simulations and computational statistical mechanics. He completed his PhD at the University of Chicago in 2017. His research, featured in journals like Historical Studies in the Natural Sciences, European Physical Journal H, and Archive for History of Exact Sciences, examines the development of computational methods in the natural sciences. In collaboration with researchers such as Martin Karplus and Sidney Yip, he explores the historical context and impact of molecular simulation techniques. His current projects focus on MC and MD methods in materials science and molecular biology.
Molecular-simulation approaches to silicon crystallography developed significantly in the 1970s, and by 1985, with the introduction of the Stillinger-Weber potential, which incorporated both 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.
Daniele Macuglia is an Assistant Professor at Peking University and a historian of science specializing in the history of molecular simulations and computational statistical mechanics. He completed his PhD at the University of Chicago in 2017. His research, featured in journals like Historical Studies in the Natural Sciences, European Physical Journal H, and Archive for History of Exact Sciences, examines the development of computational methods in the natural sciences. In collaboration with researchers such as Martin Karplus and Sidney Yip, he explores the historical context and impact of molecular simulation techniques. His current projects focus on MC and MD methods in materials science and molecular biology.
