Exploring the effect of alloying elements on the thermoelasticity and strength of bcc Fe-based alloys by first-principles phonon calculations

• DOI: 10.1016/j.jmrt.2024.03.101
• Publication Date: 2024-03-23T09:33:53Z
• Authors: Yang Lin; Wei Yu; Guangchi Wang; Zulai Li; Yehua Jiang; Jing Feng; Xiaoyu Chong
• Keywords: First-principles calculations; Mining engineering. Metallurgy; Phonon; Elastic properties; TN1-997; Thermodynamics; Thermal stress; 02 engineering and technology; 0210 nano-technology

Designing compositions for novel alloys requires a fundamental grasp of the role each alloying element in its properties. This study delves into influence elements Ultra-High Strength Steels on essential high-temperature properties, including thermoelasticity, thermal stress, and strength, utilizing first-principles phonon calculations. These properties are pivotal steels used applications. Our investigation quantitatively forecasts impact elastic providing valuable insights advanced alloy design environments. The introduction markedly amplifies modulus Fe-based alloys. Ni, Mo, Cr, C significantly enhance anisotropy alloy. While refining mechanical induce posing potential risk cracking. quantitative analysis underscores robust strengthening C, W elements, with interstitial emerging as enhancing findings this illuminate diverse roles played by different offer theoretical guidance Steels.