Journal of East China Normal University(Natural Science) >

2024 , Vol. 2024 >Issue 3: 54 - 63

DOI: https://doi.org/10.3969/j.issn.1000-5641.2024.03.006

First-Principle Calculations

Research on atomistic simulation of the coexistence of multiple interfacial states at heterogeneous solid-liquid interface

  • Jiaojiao LIU ,
  • Hongtao LIANG ,
  • Yang YANG
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  • Institute of Condensed Matter Physics, School of Physics and Electronic Science, East China Normal University, Shanghai　200241, China

Received date: 2023-09-19

  Online published: 2024-05-25

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Abstract

Engineering interfacial complexion (or phase) transitions has been a growing trend in grain boundary and solid surface systems. In addition, little attention has been paid to chemically heterogeneous solid-liquid interfaces. In this study, atomistic simulations are conducted to reveal the coexistence of novel in-plane multi-interfacial states in a Cu(111)/Pb(L) interface at a temperature just above the Pb freezing point. Four monolayer interfacial states, that is, two CuPb alloy liquids and two pre freezing Pb solids, are observed to coexist within two interfacial layers sandwiched between the bulk solid Cu and bulk liquid Pb. Computation of the spatial variations of various properties along the direction normal to the in-plane solid-liquid boundary lines for both interfacial layers presents a rich and varied picture of inhomogeneity and anisotropy in the mechanical, thermodynamical, and dynamical properties. The “bulk” values extracted from the in-plane profiles suggest that each interfacial state examined has distinct equilibrium values and significantly deviates from those of the bulk solid and liquid phases. It also indicates that the “complexion (or phase) diagrams” for the Cu(111)/Pb(L) interface bear a resemblance to those of the eutectic binary alloy systems as opposed to the monotectic phase diagram for the bulk CuPb alloy. The reported data supports the development of interfacial complexion (or phase) diagrams and interfacial phase rules and provides new guidelines for regulating heterogeneous nucleation and wetting processes.

Key words： heterogeneous alloy; solid-liquid interface; prefreezing transition; interfacial phase diagram; molecular dynamics

Cite this article

Jiaojiao LIU , Hongtao LIANG , Yang YANG . Research on atomistic simulation of the coexistence of multiple interfacial states at heterogeneous solid-liquid interface[J]. Journal of East China Normal University(Natural Science), 2024 , 2024(3) : 54 -63 . DOI: 10.3969/j.issn.1000-5641.2024.03.006

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