Abstract

The phase transformation mechanism and transformation path of Cu-Ni alloys is very important to study for their applications in excellent electrical properties and chemical catalysis. In this paper, the effect of compressive strain on the transformation path and mechanism of Cu₁Ni₃ alloy is studied by molecular dynamics simulations. The simulation results reveal that the transformation path of alloys is from Fcc-Bcc-Hcp phase to other phase (amorphous state). The simulations not only revealed the processes of atomic displacements and pair correlation function during the transformation, but also elucidated the underlying mechanism of the transformation at the atomic level. The mechanism of phase transformation could be the lattice reconstruction caused by lattice sliding and stretching. The simulation results provide a clear landscape on the transformation mechanism, facilitating our comprehensive understanding on the phase transition in the Cu-Ni system.

摘要

Cu-Ni合金的相变机理和相变路径对于研究其在优异的电学性能和化学催化方面的应用非常重要。本文研究了压应变对Cu ₁ Ni _{3 相}变路径和机理的影响通过分子动力学模拟研究合金。模拟结果表明，合金的转变路径是从 Fcc-Bcc-Hcp 相到其他相（非晶态）。模拟不仅揭示了转变过程中原子位移和对相关函数的过程，而且还阐明了原子水平转变的潜在机制。相变的机制可能是晶格滑动和拉伸引起的晶格重构。模拟结果为转变机制提供了清晰的图景，有助于我们全面了解 Cu-Ni 系统中的相变。