Xing-xing Wang, Yuan-long Jiang, Jia-shuo Chang, Zhi-peng Yuan, Jian-jun Shi, Zi-cheng Ling, Jun-yi Jiang, Hong-gang Dong, Fei Gao
Brazing, an important welding and joining technology, can achieve precision joining of materials in advanced manufacturing. And the first principle calculation is a new material simulation method in high-throughput computing. It can calculate the interfacial structure, band structure, electronic structure, and other properties between dissimilar materials, predicting various properties. It plays an important role in assisting practical research and guiding experimental designs by predicting material properties. It can largely improve the quality of welded components and joining efficiency. The relevant theoretical foundation is reviewed, including the first principle and density functional theory. Exchange-correlation functional and pseudopotential plane wave approach was also introduced. Then, the latest research progress of the first principle in brazing was also summarized. The application of first principle calculation mainly includes formation energy, adsorption energy, surface energy, adhesion work, interfacial energy, interfacial contact angle, charge density differences, density of states, and mulliken population. The energy, mechanical, and electronic properties were discussed. Finally, the limitations and shortcomings of the research in the first principle calculation of brazed interface were pointed out. Future developmental directions were presented to provide reference and theoretical basis for realizing high-throughput calculations of brazed joint interfaces.
