单晶锌电极在应变电荷耦合下的溶解机制-跨尺度计算与机器学习  

Dissolving Mechanisms of Zinc Single Crystal Electrode under Couplings of Strain and Electrode Potential: by Multiscale Calculations and Symbolic Regression

作　　者：蒋红星 孙俣哲 孙升 张统一 SUN Yuzhe;SUN Sheng;ZHANG Tongyi(Materials Genome Institute,Shanghai University,Shanghai 200444,China)

机构地区：[1]上海大学材料基因组工程研究院

出　　处：《上海金属》2020年第1期104-110,共7页Shanghai Metals

基　　金：国家自然科学基金(No.11672168);国家重点研发计划(No.2017YFB0702101)

摘　　要：目前关于应变影响锌电极溶解腐蚀机制的试验研究较多,但通过试验手段很难直接测量电极/电解质界面原子和电子尺度的溶解过程,跨尺度计算是目前唯一可行的方法。使用密度泛函理论/连续介质溶液耦合计算方法研究了电极电势和薄膜电极面内应变对锌电极/电解液界面处锌原子溶解/吸附过程的影响。结果表明:电极面内的拉伸应变能抑制锌电极表面原子的溶解,压缩应变则能促进锌电极表面原子的溶解。基于计算数据,通过符号回归算法求得的模型成功地预测了锌电极临界溶解/吸附的(应变、电荷)组合,极大地减少了计算量。Although many efforts have been made to study the dissolution and corrosion of zinc electrodes in experiments,their mechanisms at the atomic and electronic level are far from clear,due to the difficulties in experiments and measurements,at present,the multi-scale computation is an unique feasible method.The effects of electrode potential and in-plane strain of thin-film electrodes on the dissolution/adsorption of zinc atoms at the interface between zinc electrode and electrolyte were studied by using density functional theory/continuous medium solution coupling calculation method.The results showed that the in-plane tensile strain of electrode could restrain dissolution of atoms on the surface of zinc electrode,while the in-plane compressive strain could promote that on the surface of zinc electrode.Based on the calculated data,the critical dissolution/adsorption(strain,charge)combination of zinc dissolution was successfully predicted by a model obtained by the symbolic regression algorithm,which greatly reduced the calculation amount.

关 键 词：单晶锌电极 溶解 密度泛函/连续介质溶液耦合计算 符号回归 

分 类 号：O64[理学—物理化学]