NDLI: String-like cooperative motion in homogeneous melting

Content Provider	PubMed Central
Author	Zhang, Hao Khalkhali, Mohammad Liu, Qingxia Douglas, Jack F.
Copyright Year	2013
Abstract	Despite the fundamental nature and practical importance of melting, there is still no generally accepted theory of this ubiquitous phenomenon. Even the earliest simulations of melting of hard discs by Alder and Wainwright indicated the active role of collective atomic motion in melting and here we utilize molecular dynamics simulation to determine whether these correlated motions are similar to those found in recent studies of glass-forming (GF) liquids and other condensed, strongly interacting, particle systems. We indeed find string-like collective atomic motion in our simulations of “superheated” Ni crystals, but other observations indicate significant differences from GF liquids. For example, we observe neither stretched exponential structural relaxation, nor any decoupling phenomenon, while we do find a boson peak, findings that have strong implications for understanding the physical origin of these universal properties of GF liquids. Our simulations also provide a novel view of “homogeneous” melting in which a small concentration of interstitial defects exerts a powerful effect on the crystal stability through their initiation and propagation of collective atomic motion. These relatively rare point defects are found to propagate down the strings like solitons, driving the collective motion. Crystal integrity remains preserved when the permutational atomic motions take the form of ring-like atomic exchanges, but a topological transition occurs at higher temperatures where the rings open to form linear chains similar in geometrical form and length distribution to the strings of GF liquids. The local symmetry breaking effect of the open strings apparently destabilizes the local lattice structure and precipitates crystal melting. The crystal defects are thus not static entities under dynamic conditions, such as elevated temperatures or material loading, but rather are active agents exhibiting a rich nonlinear dynamics that is not addressed in conventional “static” defect melting models.
Related Links	http://dx.doi.org/10.1063/1.4769267
Starting Page	12538
File Format	PDF
ISSN	00219606
e-ISSN	10897690
Journal	The Journal of Chemical Physics
Issue Number	12
Volume Number	138
Language	English
Publisher	American Institute of Physics
Publisher Date	2013-01-01
Access Restriction	Open
Rights Holder	American Institute of Physics
Subject Keyword	Physical and Theoretical Chemistry Physics and Astronomy(all) Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Medicine Physical and Theoretical Chemistry

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