Ab Initio Study of the Energetics, Electronic Properties, and Chlorine Migration Behavior of B2-FeAl (110) Surface by Microalloying

Ab Initio Study of the Energetics, Electronic Properties, and Chlorine Migration Behavior of B2-FeAl (110) Surface by Microalloying

Ab initio methods based on DFT are utilized to study the formation energy, adsorption energy, and electronic properties of pure and X-doped (X = Mo, Ti, Ni) B2-FeAl (110) surface configurations. The effect of microalloying element doping on the corrosion resistance of B2-FeAl coating to molten chlor...

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Bibliographic Details
Main Authors: Weiqian Chen, Peiqing La, Ruojiao Yin, Lei Wan, Yong Du, Yibing Zheng
Format: Article
Language:English
Published: MDPI AG 2024-12-01
Series:Crystals
Subjects:
first-principles
B2-FeAl intermetallic compound
electronic structure
element doping
chlorine migration barrier
Online Access:https://www.mdpi.com/2073-4352/15/1/46
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