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Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni

Qi, Yue and Çağin, Tahir and Kimura, Yoshitaka and Goddard, William A., III (1999) Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni. Physical Review B, 59 (5). pp. 3527-3533. ISSN 0163-1829. doi:10.1103/PhysRevB.59.3527.

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We used molecular dynamics (MD) to obtain an atomistic description of the melting, glass formation, and crystallization processes in metal alloys. These studies use the quantum Sutton-Chen many-body potentials for Cu, Ni, and Ag to examine the Cu4Ag6 and CuNi alloys. Using cooling rates in the range of 2×10^12 to 4×10^14 K/s, we find that CuNi and pure Cu always form a face-centered-cubic (fcc) crystal while Cu4Ag6 always forms a glass (with Tg decreasing as the quench rate increases). The crystal formers have radius ratios of 1.025 (CuNi) and 1.00 (Cu) while the glass former (CuAg) has a ratio of 1.13, confirming the role of size mismatch in biasing toward glass formation.

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Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1999 The American Physical Society. Received 7 August 1998. This research was supported partially by a grant (ARO DAAH95-1-0233) from the Army Research Office and by grants from the NSF (ASC 92-17368 and CHE 95-12279). In addition, support for the Materials Simulation Center (MSC) facilities came from DOE-ASCI, ARO-DURIP (DAAG55-97-1-0140), Chevron Petroleum Technology Co, Asahi Chemical, Owens-Corning, Exxon, Asahi Glass, Nippon Steel, Avery Dennison, BP Chemical, and the Beckman Institute. Some calculations were carried out at the Illinois National Center for Supercomputing Applications (NCSA), funded by the National Science Foundation (NSF).
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Deposited On:12 Mar 2006
Last Modified:08 Nov 2021 19:45

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