| 韦洪超,董琴,高佳丽.锡基巴氏合金SnSb8Cu4组成相的结构和性能的第一性原理计算[J].有色金属材料与工程,2025,46(3):70-77. |
| 锡基巴氏合金SnSb8Cu4组成相的结构和性能的第一性原理计算 |
| Structures and properties of constituent phases in the tin-based Babbitt alloy SnSb8Cu4 using first-principles calculations |
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| DOI：10.13258/j.cnki.nmme.20241016001 |
| 中文关键词: 锡基巴氏合金 第一性原理 结构稳定性 弹性性能 电子性质 |
| 英文关键词:tin-based Babbitt alloy first-principles structural stability elastic property electronic property |
| 基金项目:国家自然科学基金资助项目（52305208）；浙江省科技研发项目（2024C01217） |
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| 中文摘要: |
| 锡基巴氏合金微观组织中的软基体和硬质相对其宏观性能有着决定性影响，且该高性能合金的研发需要掌握其中各组成相的结构和性能特点。采用基于密度泛函理论第一性原理计算，研究了锡基巴氏合金SnSb8Cu4组成相中β-Sn和Cu6Sn5的结构稳定性、形成能、结合能、弹性以及电子性质。结果表明：β-Sn和Cu6Sn5的形成能分别为0.005 3 eV和 –0.068 1 eV，结合能分别为–3.843 9 eV和–3.848 1 eV，两者在热力学上均是稳定的；Cu6Sn5的弹性模量、维氏硬度均大于β-Sn的，表明Cu6Sn5对锡基巴氏合金的强度和刚度影响更大，但β-Sn的塑性和弹性各向异性更好；β-Sn和Cu6Sn5的费米能级分别为1.01 eV和1.18 eV，说明两者均具有较好的结构稳定性。 |
| 英文摘要: |
| The soft matrix and hard phases in the microstructure of tin-based Babbitt alloy have a decisive influence on its macroscopic properties, and the research and development of high-performance alloys requires an understanding of the structure and performance characteristics of each constituent phase. The structural stability, forming energy, binding energy, elastic properties and electronic characteristics of β-Sn and Cu6Sn5 in tin-based Babbitt alloy SnSb8Cu4 were investigated by using first-principles calculations based on density functional theory. The results show that the forming energies of β-Sn and Cu6Sn5 are 0.005 3 eV and –0.068 1 eV, respectively, and their binding energies are –3.843 9 eV and –3.848 1 eV respectively, indicating that both are thermodynamically stable. The elastic modulus and Vickers hardness of Cu6Sn5 are both higher than those of β-Sn, indicating that Cu6Sn5 has a greater influence on the strength and stiffness of the tin-based Babbitt alloy. However, β-Sn demonstrates better plasticity and elastic anisotropy. The Fermi energy levels of β-Sn and Cu6Sn5 are 1.01 eV and 1.18 eV, respectively, indicating that both have good structural stability. |
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