Approaches to atomistic triple-line properties from first-principles
Approaches to atomistic triple-line properties from first-principles
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DOI：
10.1016/j.scriptamat.2010.03.004
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发表时间：
2010-06-01
影响因子：
6
通讯作者：
Elsaesser, Christian
中科院分区：
文献类型：
--
作者：
Hashibon, Adham;Elsaesser, Christian
重点介绍了应用密度泛函理论(DFT)方法研究润湿和粘附性的不同途径。用从头算热力学方法证明了计算的分离功与固着液滴测量的粘附角和润湿角之间的联系。文中还讨论了将密度泛函计算推广到与润湿系统相关的大尺度界面情况的方法。(C)2010年Acta Materialia Inc.由爱思唯尔有限公司出版。版权所有。
Different approaches to study wetting and adhesion by applying density-functional theory (DFT) methods are highlighted. The ab initio thermodynamics method is used to demonstrate the link between the calculated work of separation and the work of adhesion and wetting angles from sessile-drop measurements. An approach to extend DFT calculations to the case of large-scale interfaces relevant for wetting systems is also discussed. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.