文章信息/Info

Title:

Progress in Multi-scale Calculation and Simulation of Metal Corrosion

作者:

魏  薪; 董超芳; 徐奧妮; 李  妮; 肖  葵; 李曉剛

（北京科技大學(xué)腐蝕與防護(hù)中心，教育部腐蝕與防護(hù)重點(diǎn)實(shí)驗(yàn)室，北京 100083）

Author(s):

WEI Xin; DONG Chaofang; XU Aoni; LI Ni; XIAO Kui; LI Xiaogang

（Corrosion and Protection Center, Key Laboratory for Corrosion and Protection (MOE), University of Science and Technology Beijing）

關(guān)鍵詞:

腐蝕; 多尺度; 計(jì)算模擬; 第一性原理; 有限元; 鋁合金

Keywords:

corrosion;  multiscale;  caulation and simulation;  first-principles;  finite element;  aluminium alloy

DOI:

10.7502/j.issn.1674-3962.2018.01.01

文獻(xiàn)標(biāo)志碼:

A

摘要:

綜述了計(jì)算方法在金屬腐蝕研究中的應(yīng)用與進(jìn)展，提出了利用第一性原理與內(nèi)聚有限單元相結(jié)合的跨尺度計(jì)算與模擬方法研究金屬鋁的腐蝕行為與機(jī)理。采用基于密度泛函的第一性原理計(jì)算Cl^-與鈍化膜的相互作用，明確了鋁點(diǎn)蝕的萌生機(jī)理。利用第一性原理計(jì)算方法研究Al-H體系，計(jì)算了H原子沿鋁表面以及從表面向內(nèi)部的吸附、溶解和擴(kuò)散，表明H沿晶界的擴(kuò)散和偏聚對(duì)晶界強(qiáng)度影響顯著。將第一性原理計(jì)算得到的晶界結(jié)合能輸入到內(nèi)聚有限元模型，模擬鋁合金的晶間開裂行為，實(shí)現(xiàn)了原子尺度到宏觀尺度的銜接，建立了從原子尺度到宏觀尺度的跨尺度計(jì)算與模擬框架。

Abstract:

The application and progress of calculation and simulation in the field of metal corrosion are summarized in this paper, which provide a cross-scale method combined with first-principles and finite element calculation to investigate the behavior and mechanism of Al and its alloys. We have carried out the calculations of the adsorption of O₂ and H₂O on Al surface to study the forming mechanism of passive film. The pitting initiation was studied by the interaction between Cl^- and passive film using first-principles calculations, which was proved that the pitting initiation tended to Cl^- adsorption induced oxide thinning. The adsorption, solution and diffusion of H atom was performed along Al (111) surface to obtain the most stable adsorption and solution site and the diffusion energy barrier. A grain boundary (GB) and grain models were constructed to characterize the solution and diffusion of H atom. The strength of GB characterized by its cohesive energy was calculated by first-principles method, which decreased with the increasing H concentration segregated in GB. The cohesive energies were input into cohesive finite element calculations as the fracture energies to simulate the intergranular cracking, which was a cross-scale study. The application of the cross-scale approach is very efficient for investigating the evolution of hydrogen induced intergranular cracking. The work of this study provides a scheme using a cross-scale calculation from atomic scale to macro-scale to study the atmospheric corrosion behavior and mechanism of metals.