Locally preferred structure in simple atomic liquids

Mossa, Stefano; Tarjus, Gilles

doi:10.1063/1.1604380

Cited by 48 publications

(54 citation statements)

References 28 publications

(49 reference statements)

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…36 The initial suggestion that the local order in simple liquids is not crystalline but icosahedral 36 (more generally polytetrahedral) has since been verified experimentally 37 and theoretically. 29,38 From the clusters viewpoint, the favored finite-size structures of good model glassformers have been shown by Doye and coworkers to be polytetrahedral.…”

mentioning

confidence: 99%

Composition-induced structural transitions in mixed rare-gas clusters

Calvo

Yurtsever

2004

Phys. Rev. B

View full text Add to dashboard Cite

The low-energy structures of mixed Ar-Xe and Kr-Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the 13-and 19-atom clusters show a significant improvement over the conventional basin-hopping method, the average search length being reduced by more than one order of magnitude. The method is applied to the more difficult case of the 38-atom cluster, for which the homogeneous clusters have a truncated octahedral shape. It is found that alloys of dissimilar elements (Ar-Xe) favor polytetrahedral geometries over octahedra due to the reduced strain penalty. Conversely, octahedra are even more stable in Kr-Xe alloys than in Kr38 or Xe38, and they show a core-surface phase separation behavior. These trends are indeed also observed and further analysed on the 55-atom cluster. Finally, we correlate the relative stability of cubic structures in these clusters to the glassforming character of the bulk mixtures.

show abstract

mentioning

confidence: 99%

Composition-induced structural transitions in mixed rare-gas clusters

Calvo

Yurtsever

2004

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…This statement would be valid even in the bulk liquids or glasses as Mossa and Tarjus [17] showed that the liquid-like disordered environment only slightly affects the stability of isolated clusters.…”

Section: Numerical Results and Discussionmentioning

confidence: 97%

“…Instead, we use the LJ system considered by Kob and Andersen [14] which was shown to form a bulk glass, and use more efficient modified space-fixed genetic algorithm developed by the author [15] in this work. Although the stability of a cluster in liquid or BMG and in free space would be different, Mossa and Tarjus [17] found that the liquid-like disordered environment only slightly affects the stability of the cluster. The stability of an isolated cluster would be a good indication of the stability of a similar cluster in undercooled liquids or glasses.…”

Section: Introductionmentioning

confidence: 99%

Icosahedral binary clusters of glass-forming Lennard–Jones binary alloy

Iwamatsu¹

2007

Materials Science and Engineering: A

View full text Add to dashboard Cite

“…Since a large portion of the bonding energy (up to ~40%) is usually contributed from the first neighbor interactions, including the interactions from the remote neighbors may not change the scenario qualitatively. Indeed, as shown in recent work [28,29] including these interactions explicitly only adds minor changes in the cluster energy. Now we are ready to discuss the next question: How the clusters form.…”

mentioning

confidence: 87%

Rethinking atomic packing and cluster formation in metallic liquids and glasses

2011

Chin. Sci. Bull.

View full text Add to dashboard Cite

In traditional view, atomic packing is random in glasses made of metallic elements with non-directional interactions as the glass-forming liquid needs to be excited to remain in liquid state before being cooled sufficiently fast to a glass. Locally ordered packing however is possible if certain conditions are favorable, such as a strong bonding between elements, or low configuration energy of a cluster of atoms as suggested by Frank. In alloy systems made of different metallic elements, we show that Frank's criterion alone does not necessarily lead to certain specific local ordered packing or cluster formation such as icosahedral packing. In this context, we revisit the issue of atomic packing and cluster formation, and show that an alloy system with fairly random liquid configuration could be sufficient to produce a variety of noticeable locally ordered packing with low energy, albeit largely statistical in nature. Therefore, we emphasize the importance of the system parameters such as the atomic size, alloy concentration, and interaction potential in their collective contribution to local atomic packing. The question of whether or not a liquid should have a locally ordered structure has a significant bearing on many issues in materials science and condensed matter physics. To some extent, stability of a liquid depends on whether or not such an ordered structure exists, so deep undercooling could be achieved [1]. A glass-forming liquid with extended stability is a precursor for good glass forming ability as the cooling rate q = T/t is determined by the temperature gap T= T l T g between the liquidus line T l and the glass transition temperature T g , and   t which is the time taken during cooling across the gap. A critical cooling rate is represented by the slowest q for a system. Obviously, a system with the smallest T would have the slowest cooling rate at a sufficiently long cooling time to avoid crystallization, thus more stable [2]. When local atomic packing with certain noncrystalline order is present, the liquid would have lower configuration energy and therefore a low T l . So the liquid becomes more stable and could be made relatively easily into a glass [1,2]. One such locally ordered packing is icosahedral cluster made of 13 atoms. As proposed by Frank [1], by considering the pairwise interactomic interactions, i.e. the LennardJones (LJ) interaction,  LJ (r), between atoms separated by a distance r, the potential energy of the central atom interacting with the 12 nearest neighbor atoms would be about 8.4% lower if they are packed as an icosahedron than that if they are packed as the face-centered-cubic (fcc) structure. An icosahedron packing requires that all 12 neighboring atoms are located at the vertex points of 3 perpendicular rectangles with the golden ratio. In contrast, an fcc packing has all 12 neighboring atoms sitting at the vertices of 3 perpendicular squares. As a result, the ratio between the nearest neighbor distances in an icosahedron is shorter than that in an fcc by

show abstract

Locally preferred structure in simple atomic liquids

Cited by 48 publications

References 28 publications

Composition-induced structural transitions in mixed rare-gas clusters

Composition-induced structural transitions in mixed rare-gas clusters

Icosahedral binary clusters of glass-forming Lennard–Jones binary alloy

Rethinking atomic packing and cluster formation in metallic liquids and glasses

Contact Info

Product

Resources

About