Investigating the Atomic-Scale Liquid Diffusion Coefficient of Nb-Zr Alloy for Enhanced Public Security Technology

Abstract

In the realm of public security technology, precise comprehension of material behavior is crucial, particularly in forensic science and explosive detection. This study aimed to simulate the diffusion coefficient of Nb90Zr10 alloy using the angle-dependent potential method, examining the influence of cooling rates and atomic morphologies on diffusion coefficients. Our innovative approach revealed a direct correlation between cooling rate and diffusion coefficient, with the latter increasing as the former accelerates-a finding that provides critical insights into material behavior under rapid cooling conditions. Furthermore, we determined the critical cooling rate of 1.0×1011 K/s for the phase transition from crystalline to amorphous state in Nb90Zr10 alloy, offering significant implications for the development of advanced protective materials. By manipulating cooling rates, we can optimize material structures to enhance their resistance to high-velocity impacts, thus advancing the design of sensitive and reliable equipment for public security applications.