Time-averaged atomic volume spectrum: locating and identifying vacancies

Abstract

Vacancies, as well as their derivatives, usually play a crucial role in many essential properties of materials. However, they always behave erratically, especially under universal thermal vibration, and are therefore difficult to accurately locate. Until now, the lack of an accurate and flexible method for locating and identifying vacancies has hampered the development of relative fields. In this paper, we present a new method to solve this problem. The strategy is to target the atomic cage enwrapping vacancies instead of the vacancies themselves. The core of the method is a time-averaged atomic volume spectrum (TAVS). The key to this method is to identify atoms using time-averaged rather than transient atomic volume, thereby simultaneously denoising intrinsic thermal vibration and avoiding vacancy migration jump. Using this method, we have succeeded for the first time in obtaining the panoramic maps of spontaneously trapped defects in quenched and annealed face-centered cubic aluminum and even the instantaneous images of a steady trapping process. All characteristics of each trapped vacancy, including location, dimension, volume and morphology, as well as aggregate statistical data such as vacancy amount and concentration, can be completely and accurately obtained. Furthermore, these first maps of defects (vacancies) revealed some surprising and interesting phenomena for future exploration. In conclusion, this method provides not only a means of locating and catching vacancies, but also a strategy for identifying and characterizing vacancies. On the basis of its successful application in FCC Al, the TAVS method can be easily extended to other systems as well.