Ordering and dimensional crossovers in metallic glasses and liquids

Chen, David Z.; An, Qi; Goddard, William A.; Greer, Julia R.

doi:10.1103/physrevb.95.024103

Title: Ordering and dimensional crossovers in metallic glasses and liquids

Journal Article · Wed Jan 04 00:00:00 EST 2017 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.95.024103· OSTI ID:1535820

Chen, David Z. ^[1]; An, Qi ^[1]; Goddard, William A. ^[1]; Greer, Julia R. ^[1]

California Institute of Technology (CalTech), Pasadena, CA (United States)

The atomic-level structures of liquids and glasses are amorphous, lacking long-range order. We characterize the atomic structures by integrating radial distribution functions (RDF) from molecular dynamics (MD) simulations for several metallic liquids and glasses: Cu₄₆Zr₅₄, Ni₈₀Al₂₀, Ni_33.3Zr_66.7, and Pd₈₂Si₁₈. Resulting cumulative coordination numbers (CN) show that metallic liquids have a dimension of d = 2.55 ± 0.06 from the center atom to the first coordination shell and metallic glasses have d = 2.71 ± 0.04, both less than 3. Between the first and second coordination shells, both phases crossover to a dimension of d = 3, as for a crystal. Observations from discrete atom center-of-mass position counting are corroborated by continuously counting Cu glass- and liquid-phase atoms on an artificial grid, which accounts for the occupied atomic volume. Results from Cu grid analysis show short-range d = 2.65 for Cu liquid and d = 2.76 for Cu glass. Cu grid structures crossover to d = 3 at ξ ~ 8 Å (~3 atomic diameters). We study the evolution of local structural dimensions during quenching and discuss its correlation with the glass transition phenomenon.

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Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: FC52-08NA28613; SC0006599

OSTI ID:: 1535820

Alternate ID(s):: OSTI ID: 1338101

Journal Information:: Physical Review B, Vol. 95, Issue 2; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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