期刊
ACTA METALLURGICA SINICA-ENGLISH LETTERS
卷 35, 期 9, 页码 1572-1582出版社
CHINESE ACAD SCIENCES, INST METAL RESEARCH
DOI: 10.1007/s40195-022-01383-w
关键词
Al alloy; Grain boundary; Segregation; Vacancy; Solute; First-principles
资金
- National Natural Science Foundation of China [51971249]
- Natural Science Foundation of Shandong Province [ZR2020KE012]
This study systematically investigates the segregation behaviors of solute elements in Al alloys and their effects on grain boundary binding using first-principles energetics. The results show that solute elements can either enhance or weaken the grain boundary strength, and this effect is always mitigated to some extent by segregated vacancies at the grain boundary.
Solute-induced grain boundary (GB) strengthening is effective in improving the toughness and tensile strength of polycrystalline alloys. In this work, GB segregation behaviors of solute elements in Al alloys and their potential effects on GB binding have been systematically investigated from first-principles energetics. The low-energy sigma 3(111) and sigma 11(113) are immune to vacancy segregation, while high-energy Al GBs, such as sigma 13(320), sigma 9(221), sigma 5(210), and sigma 5(310), can attract both vacancies and solutes. Under-sized elements (Ni, Fe, Co, Cu) and similar-sized elements (Si, Zn, Ag, and Ti) prefer interstitial or vacancy sites at the GB interface, while over-sized elements (Mg, Zr, Sc, Er) tend to substitute Al or vacancy-neighboring sites at the GB interface. Segregated vacancies weaken GBs. Under-sized Ni, Co, Cu, similar-sized Ti, and over-sized Zr, Er, can directly enhance Al GBs, while similar-sized Ag and over-sized Mg reduce the GB binding strength. Solute strengthening or weakening effects tend to be always mitigated, more or less, by GB-segregated vacancies.
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