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<p>Multi-principal element alloys (MPEAs) are transitioning from a scientific curiosity toward a family of engineered materials with clearly defined, application-driven property targets. This study introduces a rapid, cost-effective hybrid approach for discovering single solid solution MPEAs by integrating a semi-empirical thermodynamic parameters method with an ab‐<i>initio</i> evolutionary approach. A novel distance parameter is introduced to supplement the thermodynamic parameters, which signifies likelihood of an alloy configuration to form a stable single solid solution. Case studies are conducted for the Co–Fe–Ni ternary and Co–Cr–Fe–Ni quaternary alloy systems, in which top ten candidates are identified for each system, with ab‐<i>initio</i> calculations validating thermodynamic predictions via enthalpy correlations. Stable FCC-dominant structures are revealed, demonstrating strong correlations between formation enthalpies (as stability criteria) and the thermodynamic method’s distance parameter (indicating single-phase feasibility), thus validating predictions while highlighting compositional biases and deviations in dual-phase regions. Thermodynamic results also show asymmetric distributions favoring lower enthalpies at low δ, with filtering retaining 5.1% (ternary), 68.2% (quaternary), and 73.6% (quinary) of compositions, predominantly in zones S and S' for solid solutions. By comparing the results of first-principles-based crystal structure prediction, it confirms that lower distance parameters align with lower enthalpies for FCC phases, with dual phases (FCC + BCC) deviating from trends, emphasizing the preference for single FCC in stable MPEAs. This integrated framework demonstrates substantial potential to accelerate MPEA discovery, by exhaustive design methodologies and validation via literature and well-established simulation methods, respectively.</p>

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Discovery of single solid solution multi-principal element alloys: synergy of semi-empirical thermodynamics and Ab initio evolutionary algorithms

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月15日

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  • Roman Savinov,
  • Varad Maitra,
  • Jing Shi

摘要

Multi-principal element alloys (MPEAs) are transitioning from a scientific curiosity toward a family of engineered materials with clearly defined, application-driven property targets. This study introduces a rapid, cost-effective hybrid approach for discovering single solid solution MPEAs by integrating a semi-empirical thermodynamic parameters method with an ab‐initio evolutionary approach. A novel distance parameter is introduced to supplement the thermodynamic parameters, which signifies likelihood of an alloy configuration to form a stable single solid solution. Case studies are conducted for the Co–Fe–Ni ternary and Co–Cr–Fe–Ni quaternary alloy systems, in which top ten candidates are identified for each system, with ab‐initio calculations validating thermodynamic predictions via enthalpy correlations. Stable FCC-dominant structures are revealed, demonstrating strong correlations between formation enthalpies (as stability criteria) and the thermodynamic method’s distance parameter (indicating single-phase feasibility), thus validating predictions while highlighting compositional biases and deviations in dual-phase regions. Thermodynamic results also show asymmetric distributions favoring lower enthalpies at low δ, with filtering retaining 5.1% (ternary), 68.2% (quaternary), and 73.6% (quinary) of compositions, predominantly in zones S and S' for solid solutions. By comparing the results of first-principles-based crystal structure prediction, it confirms that lower distance parameters align with lower enthalpies for FCC phases, with dual phases (FCC + BCC) deviating from trends, emphasizing the preference for single FCC in stable MPEAs. This integrated framework demonstrates substantial potential to accelerate MPEA discovery, by exhaustive design methodologies and validation via literature and well-established simulation methods, respectively.