Direct observations of shape fluctuation in long-time atomistic simulations of metallic nanoclusters

Huang, Rao; Wen, Yuhua; Voter, Arthur Ford; Perez, Danny

doi:10.1103/PhysRevMaterials.2.126002

Direct observations of shape fluctuation in long-time atomistic simulations of metallic nanoclusters

Journal Article · Tue Dec 25 23:00:00 EST 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.126002· OSTI ID:1688775

Huang, Rao ^[1]; Wen, Yuhua ^[2]; ^[3]; ^[3]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Xiamen Univ. (China)
Xiamen Univ. (China)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Metallic nanoclusters are functional materials whose unique physical and chemical properties are sensitively controlled by their shapes and structures. An in-depth understanding of their morphological stability is therefore of crucial importance. It has been well documented by transmission electron microscopy (TEM) studies that metallic nanoclusters can interconvert between different isomers. However, the relevant mechanisms remain elusive because the timescales of such shape fluctuations are too short to be resolved experimentally and yet too long for conventional atomistic simulations. By employing massively parallel accelerated molecular dynamics (AMD) simulations reaching timescales of milliseconds, here we provide a clear description of the dynamical processes leading to shape fluctuation in metallic nanoclusters of platinum, silver, copper, and gold at different sizes and temperatures. In all these materials, direct transformations between face-centered-cubic and fivefold symmetric structures (decahedron or icosahedron) are observed away from the melting point. These transitions occur following either a slip-mediated twinning mechanism or a surface-reconstruction driven process. The identified pathways are shown to be reversible, allowing for genuine shape fluctuation processes that do not involve melting or other external factors.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NNSFC)

Grant/Contract Number:: 89233218CNA000001; AC52-06NA25396

OSTI ID:: 1688775

Alternate ID(s):: OSTI ID: 1488885

Report Number(s):: LA-UR--17-22655

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 12 Vol. 2; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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