TITLE
MOLECULAR DYNAMICS STUDY OF THE EFFECT OF COOLING RATE ON THE MICROSTRUCTURAL EVOLUTION OF 𝐙𝐫𝟓𝟔𝐂𝐨𝟐𝟖𝐀𝐥𝟏𝟔 ALLOY
AUTHOR(S)
Murat Celtek1*, Unal Domekeli2
ABSTRACT
In this study, the rapid solidification process of the ternary Zr56Co28Al16 alloy has been investigated using classical molecular dynamics (MD) simulations at cooling rates of 10 K/ps, 5 K/ps, and 0.1 K/ps. To describe the interatomic interactions in the system, the embedded atom method (EAM) potential, widely used for simulations of metallic systems, has been employed. The structural analyses of the system have been performed using partial and total pair distribution functions and snapshots of the instantaneous atomic configurations, while the dynamic process has been discussed by calculating the self-diffusion coefficients. The glass transition temperature (Tg) of the system has been determined using the modified Wendt–Abraham parameter, and Tg has been observed to decrease with decreasing cooling rate. It has been found that Al atoms begin to aggregate from the supercooled region in the more slowly cooled system, which has led to unexpected anomalous behaviors in the structural analyses. Unlike Zr and Co atoms, Al atoms have been found to retain a significant degree of mobility even in the glassy state.
DOI
How to cite this article:
Murat Celtek1*, Unal Domekeli2, MOLECULAR DYNAMICS STUDY OF THE EFFECT OF COOLING RATE ON THE MICROSTRUCTURAL EVOLUTION OF 𝐙𝐫𝟓𝟔𝐂𝐨𝟐𝟖𝐀𝐥𝟏𝟔 ALLOY, UNITECH – SELECTED PAPERS - 2025