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Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure

Duan, Gang and Xu, Donghua and Zhang, Qing and Zhang, Guoyun and Çağin, Tahir and Johnson, William L. and Goddard, William A., III (2005) Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure. Physical Review B, 71 (22). Art. No. 224208. ISSN 1098-0121.

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We have identified a binary bulk metallic glass forming alloy Cu46Zr54 by analyzing the structure and thermal behaviors of copper mold cast samples using x-ray diffraction, transmission electron microscopy, and differential scanning calorimeter. Motivated by these experimental results, we fitted the effective Rosato-Guillope-Legrand-type force field parameters for the binary Cu-Zr alloy system and the atomistic description of glass formation and structure analysis of the Cu46Zr54 alloy based on molecular dynamics simulation will be also presented.

Item Type:Article
Additional Information:©2005 The American Physical Society (Received 7 December 2004; revised 8 March 2005; published 29 June 2005) We thank Professor Konrad Samwer and Jin-yoo Suh for many valuable discussions. This work was supported by the Defense Advanced Research Projects Agency (DARPA), Defense Sciences Office under ARO Grant No. DAAD19-01-0525 and the MRSEC Program (Center for the Science and Engineering Materials, CSEM) of the National Science Foundation under Award Number DMR-0080065. The facilities of the Materials and Process Simulation Center are also supported by the Department of Energy in addition to the National Science Foundation, ARO-MURI, MURI-ONR, General Motors, Chevron Texaco, Seiko-Epson, Nissan Corp., and the Beckman Institute.
Subject Keywords:molecular dynamics method; copper alloys; zirconium alloys; glass structure; metallic glasses; vitrification; X-ray diffraction; transmission electron microscopy; differential scanning calorimetry
Record Number:CaltechAUTHORS:DUAprb05
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ID Code:2177
Deposited By: Archive Administrator
Deposited On:13 Mar 2006
Last Modified:26 Dec 2012 08:47

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