Multiphysics approaches for modeling nanostructural evolution during physical vapor deposition of phase-separating alloy films
Multiphysics approaches for modeling nanostructural evolution during physical vapor deposition of phase-separating alloy films
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DOI：
10.1016/j.commatsci.2021.110724
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发表时间：
2021-11
影响因子：
3.3
通讯作者：
R. Raghavan;W. Farmer;L. Mushongera;K. Ankit
中科院分区：
文献类型：
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作者：
R. Raghavan;W. Farmer;L. Mushongera;K. Ankit
相分离合金薄膜的物理气相沉积产生了丰富多样的不同的自组装纳米结构，这取决于沉积速率和温度。然而，晶界，弹性不均匀性，各向异性和表面张力，在形成这样的纳米结构的作用目前还没有很好地理解。在这里，我们采用相场的方法，耦合元素扩散，弹性失配和各向异性，表面张力，和晶界与工艺参数，即沉积速率和温度的多物理，研究二元合金薄膜中的相分离和晶界演变。我们开发的相场沉积模型越来越复杂的隔离和分析的工艺参数对气相共沉积薄膜的纳米结构转变的影响。虽然它被发现，这种转变主要是由最小化的总自由能，我们的模拟为基础的见解强烈表明纳米结构的选择在更快的沉积速率的现象。预计从这项研究中获得的见解将提供急需的知识基础，在物理气相沉积的合金薄膜建立纳米结构水平的控制。
Physical vapor deposition of phase-separating alloy films yields a rich variety of distinct self-assembled nanostructures depending on the deposition rate and temperature. However, the role of grain boundaries, elastic imhomogeneity, and anisotropy, and surface tension, in the formation of such nanostructures is currently not well understood. Here, we employ a phase-field approach that couples the multiphysics of elemental diffusion, elastic misfit and anisotropy, surface tension, and grain boundaries with processing parameters, namely deposition rate and temperature, to investigate phase separation and grain boundary evolution in binary alloy films. We develop phase-field deposition models of increasing complexity to isolate and analyze the influence of processing parameters on nanostructural transitions in vapor co-deposited films. While it is found that such transitions are primarily guided by a minimization of total free energy, our simulation-based insights strongly indicate the phenomena of nanostructure selection at faster deposition rates. It is anticipated that the insights gained from this study will provide the much-required knowledgebase for establishing nanostructure-level control in the physical vapor deposition of alloy films.