2026-10-12T06:18:47Z https://www.scidb.cn/oai

10.57760/sciencedb.j00124.00497 2026-05-21T14:02:16Z

2026-05-21 A theoretical study of interfacial interactions between iron and metal compounds doi:10.57760/sciencedb.j00124.00497 en The characteristics of interface structures and the interaction mechanisms between components are the key core for regulating the overall performance of composite systems. Their electronic structures and thermodynamic stability directly determine the bonding strength between different components, thereby affecting the structural integrity and functional realizability of materials. This holds significant theoretical and practical value for interface design and performance optimization. Based on density functional theory, this work systematically investigates the interfacial interactions, thermodynamic stability, electronic structure, and work function evolution between pure iron and three carbide (TiC, MoC, WC) and three oxide (TiO2, ZrO2, CeO2) substrates. By considering various terminations of iron facets and stacking configurations with the substrate surfaces, a series of interfacial models were constructed, and the thermodynamically most stable structures were selected based on the work of separation. Among all configurations, the Fe/WC interface exhibits the highest work of adhesion (-6.74 J/m2) and the lowest interfacial energy (-4.17 J/m2), significantly outperforming the other systems and indicating the most thermodynamically favorable structure. Concurrently, the morphologies of iron on different substrates were constructed under the interfacial energy considerations. The stronger the interfacial bonding, the higher the degree of iron spreading and wetting on the substrate, where the tungsten carbide substrate achieves complete wetting of iron. Further electronic structure analysis reveals that the carbide interfaces are dominated by polar covalent bonding, while the oxide interfaces are dominated by ionic bonding. The interfacial bonding strength is collectively determined by the extent of interfacial charge transfer and the degree of electronic-state overlap. And the work function of iron interface is increased when comparing with pure iron surface. In addition, CO adsorption was used as an example to further examine the effect of interfacial regulation on surface adsorption behavior. The results show that CO adsorption is most stable at the 3-hollow site on the Fe(211)/WC(001) surface, whereas it is most stable at the 4-hollow site on the Fe(211)/ZrO2(101) surface, indicating that iron surfaces regulated by different substrates exhibit distinct adsorption characteristics.These findings reveal the regulatable principles of the iron-substrate interface from both structural,electronic perspectives, and adsorption behavior, providing a theoretical insight for the rational design of related systems. iron; density functional theory; interfacial properties; metal compounds 范文慧 安丽英 白杰 刘金家 PUBLIC https://creativecommons.org/publicdomain/zero/1.0/ dataset Science Data Bank