Designing of Corrosion Resistance
Magnesium Alloy by High-throughput Calculation
Xiaoqin Zeng1*, Tian Xie1
1 Shanghai Jiao Tong University , Shanghai, 200240, China
ABSTRACT: Magnesium alloys have shown
good application prospects in aerospace, electronic information, biomedical,
and other fields, but poor corrosion resistance is a bottleneck restricting
their wide application in various fields. At present, the development of new
magnesium alloys is mainly based on the traditional experimental method. The
experiment is time-consuming and low-efficiency, and it is difficult to obtain
the basic characteristic parameters that affect the corrosion performance of
magnesium alloys, and it is also difficult to achieve large-scale screening and
testing. In recent years, material genomics methods have received widespread
attention. With the rapid development of computer computing capabilities,
computational simulation has become an effective means for the rapid development
of new materials. This study first collected the basic information of the
second phase of magnesium alloy in the material database and selected more than
300 candidate phases with high stability from more than 20,000 candidates.
Then, the equilibrium electrode potential was calculated, and 50 magnesium
alloy second phases with the smallest potential difference with pure magnesium
and the lowest thermodynamic driving force for galvanic corrosion were
selected. Finally, use the high-throughput workflow to calculate the most
stable adsorption energy of hydrogen atoms on the surface of the second phase
in batches, and obtain the predicted exchange current of the second phase of the
magnesium alloy from the "volcano diagram" relationship between the adsorption
energy and the exchange current density, and use machine learning to analyze
and predict multiple factors that affect hydrogen adsorption energy to evaluate
the corrosion resistance of magnesium alloy systems. In this study, the basic
properties of various materials of magnesium alloys were calculated by the
high-throughput first-principles method, and the corrosion-related behaviors of
magnesium alloy systems were analyzed theoretically at the atomic and
electronic levels, and a relatively complete design idea and calculation
process of corrosion-resistant magnesium alloys were established. The use of
high-throughput first-principles calculations can greatly reduce R&D costs and
shorten the development cycle of new materials, laying a foundation for meeting
the needs of new magnesium alloy materials.
Keywords: first principles; magnesium alloy; corrosion; high-throughput calculation.
Xiaoqin Zeng is a professor at the School of Materials Science and Engineering, Shanghai Jiaotong University, and a winner of the National Science Fund for Outstanding Youth. Director of Shanghai Magnesium Materials and Applied Engineering Technology Research Center, Deputy Director of Light Alloy Net Forming National Engineering Research Center, Director of Chinese Materials Research Society/Deputy Director of Youth Working Committee. Long-term research on the basic theory of magnesium alloy strengthening and toughening and genetic engineering of advanced materials. Presided over a number of key projects of the National Natural Science Foundation of China, the Ministry of Science and Technology Support Program, and the National Key R&D Program, published more than 200 papers included in SCIE and participated in the writing of 2 monographs on magnesium alloys. Applied for 80 national invention patents and 1 US invention patent, and participated in the formulation of 2 national standards. He has won 1 National Science and Technology Progress Award, 1 Technology Invention Award of the Ministry of Education, and the Shanghai Technology Invention Award 3 times. Selected into the "New Century Talents" of the Ministry of Education, and the "Shuguang Scholar" and "Science and Technology Venus" programs of Shanghai, and won the "HZG Magnesium Research Award" at the 2011 International Light Metal Conference.