Origin of medium-range atomic correlation in simple liquids: Density wave theory

Egami, Takeshi; Ryu, Chae Woo

doi:10.1063/5.0159044

Origin of medium-range atomic correlation in simple liquids: Density wave theory

Journal Article · Mon Aug 07 00:00:00 EDT 2023 · AIP Advances

DOI:https://doi.org/10.1063/5.0159044· OSTI ID:1995715

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University of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
University of Tennessee, Knoxville, TN (United States); Hongik University, Seoul (South Korea)

The atomic pair-distribution function of simple liquid and glass shows exponentially decaying oscillations beyond the first peak, representing the medium-range order (MRO). The structural coherence length that characterizes the exponential decay increases with decreasing temperature and freezes at the glass transition. Conventionally, the structure of liquid and glass is elucidated by focusing on a center atom and its neighboring atom shell characterized by the short-range order (SRO) and describing the global structure in terms of overlapping local clusters of atoms as building units. However, this local bottom-up approach fails to explain the strong drive to form the MRO, which is different in nature from the SRO. We propose to add an alternative top-down approach based upon the density wave theory. In this approach, one starts with a high-density gas state and seeks to minimize the global potential energy in reciprocal space through density waves using the pseudopotential. The local bottom-up and global top-down driving forces are not mutually compatible, and the competition and compromise between them result in a final structure with the MRO. This even-handed approach provides a more intuitive explanation of the structure of simple liquid and glass.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: National Research Foundation of Korea (NRF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1995715

Journal Information:: AIP Advances, Journal Name: AIP Advances Journal Issue: 8 Vol. 13; ISSN 2158-3226

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Atomic structure
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Disordered solids
Glass transitions
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Origin of medium-range atomic correlation in simple liquids: Density wave theory

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