Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

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中国有色金属学报(英文版)

Transactions of Nonferrous Metals Society of China

Vol. 36    No. 2    February 2026

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Multiscale investigation of oxidation mechanism in AlCrSiN multilayer coatings via experiments and ab initio molecular dynamics
Ji-yuan LIU a,b, Shu-bing HU a,b*, Bo PENG a,b, Jing-jing TIAN a,b, Si-qi ZENG c, Hai-xin CHANG a,b, Hong-ya LI a,b, Jin-ke YU a,b, Fei GUO d,e

a State Key Laboratory of Material Processing and Die & Mould Technology, Huazhong University of Science and Technology, Wuhan 430074, China;
b School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;
c Institute of Applied Physics, Jiangxi Academy of Sciences, Nanchang 330096, China;
d School of Electronic Engineering, Guangxi University of Science and Technology, Liuzhou 545006, China;
e Liuzhou Key Laboratory of New Energy Vehicle Power Lithium Battery, Guangxi University of Science and Technology, Liuzhou 545006, China

Abstract:An advanced AlCrSiN/AlCrN/CrN/Cr multilayer coating was developed via hybrid multiarc ion plating and high-power impulse magnetron sputtering. The multilayer design enhanced the substrate–coating compatibility, achieving a critical load of 87.8 N. Silicon doping induced nanocrystallization and amorphization, increasing the hardness to 26 GPa. At high temperatures, a nanoscale Cr-rich (Cr,Al)2O3 layer was formed, effectively inhibiting oxygen diffusion. The coating underwent unique phase transformations, during which Cr2N and amorphous Si3N4 were converted into dispersed SiCr3 nanoparticles, which stabilized Cr atoms and suppressed their outward diffusion. Ab initio molecular dynamics simulations revealed that Cr atoms exhibited higher chemical activity and oxygen-capture capability than Al atoms and Si atoms served as diffusion barriers by pinning onto the oxidized surface, considerably improving the oxidation resistance of the coating.

 

Key words: physical vapor deposition; AlCrSiN coating; oxidation; AIMD simulation

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

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