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    • Exploring the Effect of Alloying Elements on the Thermoelasticity and Strength of Bcc Fe-based Alloys by First-Principles Phonon Calculations

    Yang Lin,Wei Yu,Guangchi Wang,Zulai Li,Yehua Jiang,Jing Feng,Xiaoyu Chong

    Journal of Materials Research and Technology（2024）

    Kunming Univ Sci & Technol

    Cited 2|Views34
    Abstract
    Designing compositions for novel alloys requires a fundamental grasp of the role of each alloying element in its properties. This study delves into the influence of alloying elements in Ultra-High Strength Steels on essential high-temperature properties, including thermoelasticity, thermal stress, and strength, utilizing first-principles phonon calculations. These properties are pivotal for steels used in high-temperature applications. Our investigation quantitatively forecasts the impact of alloying elements on elastic properties, providing valuable insights for advanced alloy design in high-temperature environments. The introduction of alloying elements markedly amplifies the elastic modulus of Fe-based alloys. The Ni, Mo, Cr, and C elements significantly enhance the anisotropy of the alloy. While refining elastic modulus and mechanical properties, alloying elements induce thermal stress, posing a potential risk of high-temperature cracking. The quantitative analysis underscores the robust strengthening potential for C, Ni, Mo, and W elements, with interstitial C emerging as pivotal in enhancing mechanical properties. The findings of this study illuminate the diverse roles played by different alloying elements and offer theoretical guidance for the design of advanced Ultra-High Strength Steels.
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    Key words
    Thermodynamics,Phonon,Elastic properties,First-principles calculations,Thermal stress
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    【要点】：通过第一性原理声子计算研究合金元素对bcc Fe基合金的热弹性和强度的影响，以及对高温应用中钢的重要性能（包括热弹性、热应力和强度）的影响。
    

    【方法】：利用第一性原理声子计算，探索合金元素对高强度钢中的重要高温性能的影响。
    

    【实验】：研究发现合金元素显著增强了Fe基合金的弹性模量，并且Ni、Mo、Cr和C元素显著增强了合金的各向异性。同时，合金元素在提高弹性模量和力学性能的同时，引起了热应力，可能导致高温开裂的风险。定量分析强调了C、Ni、Mo和W元素在增强力学性能方面的巨大潜力，其中C间隙位的作用至关重要。本研究的发现揭示了不同合金元素在钢中的多样化作用，并为先进的高强度钢的设计提供了理论指导。