为了提高CuP合金的机械性能,特别关注Cu3P阶段,本研究全面考察了各种合金元素对合金性能的影响。在本文中,利用密度泛泛函理论的第一原理和VASP5.4.4软件下的投影增强波法重新计算晶格常数,评估晶格稳定性,并探索所选掺杂元素的机械性能,如In,Si,V,Al,Bi,Nb,Sc,Ta,Ti,Y和Zr,包括剪切,刚度,压缩,和可塑性。研究表明,In和Si的战略掺杂显着提高了抗剪切性和刚度,而V的添加显着增强了抗压缩性。此外,加入Al,Bi,Nb,Sc,Ta,Ti,V,Y,和Zr具有显著提高的塑性,通过精确的合金化表明了广泛的机械增强。至关重要的是,通过Si和Sn掺杂试样的硬度实验证明了我们的计算模型的验证,证实了理论预测。此外,对状态密度的细致分析进一步证实了我们的计算方法的准确性和可靠性。这项研究强调了有针对性的合金化来定制Cu3P合金的机械性能的潜力,并建立了一个强大的理论框架来预测金属合金中掺杂的影响。本文提出的发现为材料设计和优化提供了宝贵的见解和新颖的视角,标志着朝着开发具有定制机械性能的先进材料迈出了重要的一步。
In the quest to enhance the mechanical properties of CuP alloys, particularly focusing on the Cu3P phase, this study introduces a comprehensive investigation into the effects of various alloying elements on the alloy\'s performance. In this paper, the first principle of density universal function theory and the projection-enhanced wave method under VASP 5.4.4 software are used to recalculate the lattice constants, evaluate the lattice stability, and explore the mechanical properties of selected doped elements such as In, Si, V, Al, Bi, Nb, Sc, Ta, Ti, Y and Zr, including shear, stiffness, compression, and plasticity. The investigation reveals that strategic doping with In and Si significantly enhances shear resistance and stiffness, while V addition notably augments compressive resistance. Furthermore, incorporating Al, Bi, Nb, Sc, Ta, Ti, V, Y, and Zr has substantially improved plasticity, indicating a broad spectrum of mechanical enhancement through precise alloying. Crucially, the validation of our computational models is demonstrated through hardness experiments on Si and Sn-doped specimens, corroborating the theoretical predictions. Additionally, a meticulous analysis of the states\' density further confirms our computational approach\'s accuracy and reliability. This study highlights the potential of targeted alloying to tailor the mechanical properties of Cu3P alloys and establishes a robust theoretical framework for predicting the effects of doping in metallic alloys. The findings presented herein offer valuable insights and a novel perspective on material design and optimization, marking a significant stride toward developing advanced materials with customized mechanical properties.