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Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments

Luo, Sheng-Nian and Ahrens, Thomas J. and Çağin, Tahir and Strachan, Alejandro and Goddard, William A., III and Swift, Damian C. (2003) Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments. Physical Review B, 68 (13). Art. No. 134206. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:LUOprb03

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Abstract

The maximum superheating and undercooling achievable at various heating (or cooling) rates were investigated based on classical nucleation theory and undercooling experiments, molecular dynamics (MD) simulations, and dynamic experiments. The highest (or lowest) temperature Tc achievable in a superheated solid (or an undercooled liquid) depends on a dimensionless nucleation barrier parameter beta and the heating (or cooling) rate Q. beta depends on the material: beta[equivalent]16pigamma<sub>sl</sub><sup>3</sup>/(3kTmDeltaH<sub>m</sub><sup>2</sup>) where gammasl is the solid-liquid interfacial energy, DeltaHm the heat of fusion, Tm the melting temperature, and k Boltzmann's constant. The systematics of maximum superheating and undercooling were established phenomenologically as beta= (A0–b log10Q)thetac(1–thetac)2 where thetac = Tc/Tm, A0 = 59.4, b = 2.33, and Q is normalized by 1 K/s. For a number of elements and compounds, beta varies in the range 0.2–8.2, corresponding to maximum superheating thetac of 1.06–1.35 and 1.08–1.43 at Q~1 and 10^12 K/s, respectively. Such systematics predict that a liquid with certain beta cannot crystallize at cooling rates higher than a critical value and that the smallest thetac achievable is 1/3. MD simulations (Q~10^12 K/s) at ambient and high pressures were conducted on close-packed bulk metals with Sutton-Chen many-body potentials. The maximum superheating and undercooling resolved from single- and two-phase simulations are consistent with the thetac-beta-Q systematics for the maximum superheating and undercooling. The systematics are also in accord with previous MD melting simulations on other materials (e.g., silica, Ta and epsilon-Fe) described by different force fields such as Morse-stretch charge equilibrium and embedded-atom-method potentials. Thus, the thetac-beta-Q systematics are supported by simulations at the level of interatomic interactions. The heating rate is crucial to achieving significant superheating experimentally. We demonstrate that the amount of superheating achieved in dynamic experiments (Q~10^12 K/s), such as planar shock-wave loading and intense laser irradiation, agrees with the superheating systematics.


Item Type:Article
Additional Information:©2003 The American Physical Society (Received 18 June 2003; published 14 October 2003) This work has been supported by U.S. NSF Grant No. EAR-0207934 (T.J.A.). S.N.L. is sponsored by Los Alamos National Laboratory, contribution No. 8932, GPS Division, California Institute of Technology.
Subject Keywords:heat transfer; undercooling; molecular dynamics method; nucleation; surface energy; heat of fusion; shock wave effects
Record Number:CaltechAUTHORS:LUOprb03
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:LUOprb03
Alternative URL:http://dx.doi.org/10.1103/PhysRevB.68.134206
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2386
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:02 Apr 2006
Last Modified:26 Dec 2012 08:48

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