液/固晶面润湿性实验与模拟研究方法

doi:10.11896/cldb.21010025

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Abstract Liquid/solid interface wettability plays an important role in brazing, liquid-phase preparation of metal matrix composites and other fields. Some literatures have indicated that the wettability can be affected by crystal surfaces of solid. Therefore, studying the wetting behavior of liquid on different crystal surfaces is of great importance for an in-depth understanding of the wetting process, and also tailoring, improving the wettability more specifically.
Experimental measurements for studying the wettability of the liquid/solid interface considering different crystal surfaces are mainly sessile-drop methods, which are limited by availability of the substrate with a specific crystal surface and susceptible to environmental factors for both of weakly-bonding interface and strongly-bonding interface. Thus it has not yet been widely promoted and applied. Micro-scale simulations can not only establish solid models with different crystal surfaces, but also avoid the environmental sensitivity of experimental measurements, and thus they have distinct advantages in predicting experimental results.
Micro-scale simulation methods used for liquid/solid interface wettability research include molecular dynamics, first-principles calculations and Ab-initio molecular dynamics. At present, molecular dynamics simulations are mainly applied to strongly-bonding metal/metal system. It can simu-late melting and wetting process at realistic physical conditions to study wettability, interfacial reaction, spreading kinetics, and also investigate effect of temperature on wettability. However, the lack of effective potential function limits its application and the accuracy and reliability of calculation results are dependent on parameter selection of potential funciton. Electronic-scale first-principles calculations can explain the wettability difference under different crystal surface orientation in weakly-bonding systems in depth, and analyze the influence of interfacial microstructure on initial wettability, explore the bonding characteristics of the melt/reaction product interface and explain difference of equilibrium wettability in strongly-bonding systems. However, the obvious drawback of this method are the limited atoms for calculation and simulation temperature of 0 K. Ab-initio molecular dynamics simulation, as a combination of molecular dynamics and first-principles calculations, is independent of potential function, but is still limited by the number of atoms and simulation efficiency.
In this paper, the research progress on liquid/solid interface wettability considering crystal surfaces for both of weakly-bonding interface and strongly-bonding interfaces is reviewed from three aspects, including basic principles, experimental methods or model construction, as well as advantages and disadvantages of each method. The outlooks are also proposed.

Key words： liquid/solid interface wettability crystal surface structure experimental measurements molecular dynamics first-principle calculations Ab-initio molecular dynamics

Published: 10 May 2022 Online: 2022-05-09

CLC number:

TB333

Fund:National Key Research and Development Plan(2017YFB0703101).

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	ZHENG Qiwen
	FAN Tongxiang

Cite this article:

ZHENG Qiwen,FAN Tongxiang. Experimental and Simulation Methods on Liquid/Solid Interface Wettability Considering Crystal Surfaces[J]. Materials Reports, 2022, 36(9): 21010025-12.

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http://www.mater-rep.com/EN/10.11896/cldb.21010025 OR http://www.mater-rep.com/EN/Y2022/V36/I9/21010025

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