CaltechAUTHORS
  A Caltech Library Service

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. http://resolver.caltech.edu/CaltechAUTHORS:QIYprb99

[img]
Preview
PDF
See Usage Policy.

186Kb

Use this Persistent URL to link to this item: http://resolver.caltech.edu/CaltechAUTHORS:QIYprb99

Abstract

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.


Item Type:Article
Additional Information:©1999 The American Physical Society Received 7 August 1998 This research was supported partially by a grant (ARODAAH 95-1-0233) 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).
Record Number:CaltechAUTHORS:QIYprb99
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:QIYprb99
Alternative URL:http://dx.doi.org/10.1103/PhysRevB.59.3527
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2155
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:12 Mar 2006
Last Modified:26 Dec 2012 08:47

Repository Staff Only: item control page