Surface reconstruction, premelting, and collapse of open-cell nanoporous Cu via thermal annealing

TL;DR

This study uses molecular dynamics simulations to analyze how surface premelting causes the collapse of open-cell nanoporous copper during thermal annealing, revealing the influence of specific surface area on melting behavior and collapse mechanisms.

Contribution

It provides a detailed understanding of the collapse mechanisms of nanoporous copper during annealing, highlighting the role of surface premelting and specific surface area effects.

Findings

Surface premelting temperature decreases linearly with increasing surface area.

Collapse mechanisms differ based on whether surface area is below or above a critical value.

Recrystallization occurs below supercooling temperatures, influencing collapse behavior.

Abstract

We systematic investigate the collapse of a set of open-cell nanoporous Cu (np-Cu) with the same porosity and shapes, but different specific surface area, during thermal annealing, via performing large-scale molecular dynamics simulations. Surface premelting is dominated in their collapses, and surface premelting temperatures reduce linearly with the increase of specific surface area. The collapse mechanisms are different for np-Cu with different specific surface area. If the specific surface area less than a critical value ($\sim$ 2.38 nm$^{-1}$), direct surface premelting, giving rise to the transition of ligaments from solid to liquid states, is the cause to facilitate falling-down of np-Cu during thermal annealing. While surface premelting and following recrystallization, accelerating the sloughing of ligaments and annihilation of pores, is the other mechanism, as exceeding the critical specific surface area. The recrystallization occurs at the temperatures below supercooling, where liquid is instable and instantaneous. Thermal-induced surface reconstruction prompts surface premelting via facilitating local "disordering" and "chaotic" at the surface, which are the preferred sites for surface premelting.