α钛合金中电子键合与短程有序同强度的关联：第一性原理研究
Linking Electronic Bonding and Short-range Order to Strength in $α$-Titanium Alloys: A First-Principles Study
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中文总结 AI 辅助
该研究基于第一性原理，结合DFT计算与ICOHP等量子化学描述符，揭示了α钛合金中置换原子短程有序对电子键合及力学性能的影响，开发出超越传统经验方法的抗拉强度预测模型，为高性能结构材料计算设计提供了重要进展。
中文摘要 AI 辅助
钛合金准确强度预测模型的开发对先进材料设计至关重要。本研究系统探究了α钛的力学性能如何受置换型合金元素（X=Al、V、Mo）和间隙型合金元素（Y=H、C、N、O）的影响，重点关注电子键合。通过密度泛函理论（DFT），我们揭示了置换原子的短程有序（SRO）并量化其对电子键合和力学行为的影响。本研究的主要创新在于开发了一种超越传统经验方法的抗拉强度预测模型。为量化各溶质对强化的贡献，我们采用了基于物理的量子化学描述符，如集成晶体轨道哈密顿布居（ICOHP），它是第一性原理计算得出的键强度直接度量。所得公式可定量预测多种α钛合金的抗拉强度，为高性能结构材料的计算设计提供了显著进展。
英文摘要
The development of accurate strength prediction models for titanium alloys is critical for advanced materials design. This study systematically examines how the mechanical properties of $α$-Ti are affected by substitutional (X = Al, V, Mo) and interstitial (Y = H, C, N, O) alloying elements, with a focus on electronic bonding. Using density functional theory (DFT), we uncover the short-range ordering (SRO) of substitutional atoms and quantify their influence on the electronic bonding and mechanical behavior. The primary novelty of this work lies in developing a predictive model for tensile strength that goes beyond traditional empirical approaches. To quantify the contributions of individual solutes to strengthening, we use physically grounded quantum-chemical descriptors, such as the Integrated Crystal Orbital Hamilton Population (ICOHP), which is a direct measure of bond strength derived from first-principles calculations. The resulting formula quantitatively predicts the tensile strength of a wide range of $α$-Ti alloys, demonstrating a significant advancement in the computational design of high-performance structural materials.
