Scholarlink

<p>As oil and gas pipeline technology progresses, the demand for materials with enhanced strength and environmental resilience continues to grow. This study utilizes first-principles calculations to investigate the adsorption behavior and interfacial characteristics of Fe atoms on the (Ti, Mo)C surface at the initial stage of nucleation following Mo doping. Results reveal that the adsorption energy is highest on the (001) surface of (Ti,Mo)C, where Mo atoms replace Ti atoms, due to Mo’s higher metallic character. At the L2 layer (the second layer of the interface layer) of the (Ti,Mo)C/Fe interface, a covalent bond forms between C and Fe, while a strong metallic bond develops between Mo and Fe. This bonding configuration significantly enhances the interfacial strength and stability, as evidenced by a lower density of states at the Fermi level compared to the undoped interface, contributing to a more stable overall structure. Mo addition improves the TiC surface’s capacity to adsorb Fe atoms during the initial stage of austenite formation and increases interface stability post-formation. These findings provide a foundation for further understanding the Ti-Mo composite strengthening mechanism in microalloyed steels.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Investigating the Impact of Mo Element Doping on the Adsorption and Interfacial Dynamics of Fe on TiC Surfaces: First-Principles Study

  • 期刊论文

  • 发表日期：

    2025年2月10日

查看全文
  • Yonggang Zhao,
  • Xuhang Zhao,
  • Jiajin Xu,
  • Haoping Peng,
  • Yan Yan,
  • Qunhang Wu,
  • Yufan Zhou,
  • Zhiwei Li,
  • Xuping Su

摘要

As oil and gas pipeline technology progresses, the demand for materials with enhanced strength and environmental resilience continues to grow. This study utilizes first-principles calculations to investigate the adsorption behavior and interfacial characteristics of Fe atoms on the (Ti, Mo)C surface at the initial stage of nucleation following Mo doping. Results reveal that the adsorption energy is highest on the (001) surface of (Ti,Mo)C, where Mo atoms replace Ti atoms, due to Mo’s higher metallic character. At the L2 layer (the second layer of the interface layer) of the (Ti,Mo)C/Fe interface, a covalent bond forms between C and Fe, while a strong metallic bond develops between Mo and Fe. This bonding configuration significantly enhances the interfacial strength and stability, as evidenced by a lower density of states at the Fermi level compared to the undoped interface, contributing to a more stable overall structure. Mo addition improves the TiC surface’s capacity to adsorb Fe atoms during the initial stage of austenite formation and increases interface stability post-formation. These findings provide a foundation for further understanding the Ti-Mo composite strengthening mechanism in microalloyed steels.