Scholarlink

Context <p>The Al₂Cu precipitated phase plays a critical role in governing the stability and mechanical properties of age-hardened Al–Cu alloys, which are widely used in the aerospace and automotive industries due to their high strength-to-weight ratio. However, the influence of alloying elements (e.g., Fe, Mn, Mg, Sc, and Zr) on the interfacial stability and nucleation behavior of Al<sub>2</sub>Cu remains insufficiently understood, limiting the rational design of advanced Al–Cu alloys with optimized performance. This study addresses this gap by investigating how elemental segregation affects the structural stability and nucleation thermodynamics of Al<sub>2</sub>Cu interfaces, offering insights into strategies for enhancing the mechanical properties and thermal stability of these alloys.</p> Methods <p>First-principles calculations based on density functional theory (DFT) were employed to evaluate the effects of segregated elements (Fe, Mn, Mg, Sc, and Zr) on the coherent strain energy and interface energy of Al/Al<sub>2</sub>Cu interfaces. Electronic structure calculations were performed using the Vienna ab-initio simulation package (VASP), employing the Perdew–Burke–Ernzerhof (PBE) functional within the generalized gradient approximation (GGA) to account for exchange–correlation effects. To further elucidate the bonding mechanisms, interface stability was analyzed through detailed electronic structure investigations. Classical nucleation theory was applied to predict phase nucleation thermodynamics at aging temperatures, examining the formation of core–shell precipitates (Al<sub>2</sub>Cu cores with solute-rich shells) as a function of precipitate size.</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

Interface properties and nucleation thermodynamics of Al2Cu precipitated phase by first-principles calculations

  • 期刊论文

  • 发表日期：

    2025年10月16日

查看全文
  • Yan Huang,
  • Jiyi Li,
  • Cuifan Chen,
  • Liang Zhang

摘要

Context

The Al₂Cu precipitated phase plays a critical role in governing the stability and mechanical properties of age-hardened Al–Cu alloys, which are widely used in the aerospace and automotive industries due to their high strength-to-weight ratio. However, the influence of alloying elements (e.g., Fe, Mn, Mg, Sc, and Zr) on the interfacial stability and nucleation behavior of Al2Cu remains insufficiently understood, limiting the rational design of advanced Al–Cu alloys with optimized performance. This study addresses this gap by investigating how elemental segregation affects the structural stability and nucleation thermodynamics of Al2Cu interfaces, offering insights into strategies for enhancing the mechanical properties and thermal stability of these alloys.

Methods

First-principles calculations based on density functional theory (DFT) were employed to evaluate the effects of segregated elements (Fe, Mn, Mg, Sc, and Zr) on the coherent strain energy and interface energy of Al/Al2Cu interfaces. Electronic structure calculations were performed using the Vienna ab-initio simulation package (VASP), employing the Perdew–Burke–Ernzerhof (PBE) functional within the generalized gradient approximation (GGA) to account for exchange–correlation effects. To further elucidate the bonding mechanisms, interface stability was analyzed through detailed electronic structure investigations. Classical nucleation theory was applied to predict phase nucleation thermodynamics at aging temperatures, examining the formation of core–shell precipitates (Al2Cu cores with solute-rich shells) as a function of precipitate size.