Open AccessStudying the effect of temperature on the structure, structural anddynamicheterogeneity of liquid silica
Author(s) -
Thi Thuy Trang Giap,
Huu Kien Pham,
Thi Lan Duong,
Van Ha Trinh
Publication year - 2022
Publication title -
tạp chí khoa học và công nghệ việt nam (b, online) (vietnam journal of science and technology - most)/tạp chí khoa học và công nghệ việt nam (điện tử)/tạp chí khoa học và công nghệ việt nam (b, print) (vietnam journal of science and technology - most)
Language(s) - English
Resource type - Journals
eISSN - 2615-9759
pISSN - 1859-4794
DOI - 10.31276/vjst.64(3).43-49
Subject(s) - cluster (spacecraft) , radial distribution function , molecular dynamics , atmospheric temperature range , atom (system on chip) , structural change , materials science , coordination number , homogeneous , chemical physics , range (aeronautics) , function (biology) , structure factor , crystallography , thermodynamics , chemistry , computational chemistry , physics , ion , composite material , computer science , organic chemistry , macroeconomics , evolutionary biology , biology , embedded system , economics , programming language
The authors performed a molecular dynamics simulation to survey the structural and dynamictransition in liquid silica. In detail, research results on the radial distribution function, the coordination number, the characteristics of the domain and average energy per atom showed that silica undergoes three different structural regions when the temperature increases from 2000 to 6000 K. The structural transition occurred most strongly at the temperature range of 4500-5000 K. Furthermore, the authorsinvestigated the cluster function of sets of mobile, immobile and random atoms. The resultsconfirmed that the higher the temperature, the more homogeneous the structure of liquid silica and the structural heterogeneity occurs at a temperature below 3500 K. Finally, the resultsindicated that O atoms are more mobile than Si atoms.