核用AlN陶瓷纤锌矿/闪锌矿相界面热边界电导的分子动力学研究
Molecular Dynamics Study of Thermal Boundary Conductance at the Wurtzite/Zincblende Phase Boundary in AlN Ceramics for Nuclear Applications
摘要: 纤锌矿/闪锌矿(wurtzite/zincblende, w/zb)相界面是AlN陶瓷在强辐照环境中可能出现的亚稳微结构之一。为评估该类界面对跨界面热输运的影响，本文以Al端面w-AlN (0001)//N端面zb-AlN (111)相界面为研究对象，采用非平衡分子动力学方法(NEMD)计算热边界电导，并结合投影态密度(PDOS)、谱重叠因子和界面附近逐层原子统计分析热阻来源。结果表明：在300 K条件下，界面附近出现明显温度跳变，热边界电导G ≈ 2.55 GW/(m²∙K)；两侧体区谱重叠因子S = 0.6829，说明体相振动态失配不足以解释该界面的热阻；界面核心区均方根偏差较体区增加约12%，且热阻分布在界面两侧若干原子层范围内。结果提示，近界面区域的局域散射和传输效率降低是该模型界面热阻的重要来源，可为核用AlN陶瓷中辐照诱导相界面的热输运退化分析提供原子尺度参考。
Abstract: The wurtzite/zincblende (w/zb) phase boundary is a metastable microstructure that may form in AlN ceramics under intense irradiation. To evaluate its influence on cross-interface thermal transport, this work investigates an Al-terminated w-AlN (0001)//N-terminated zb-AlN (111) phase boundary using nonequilibrium molecular dynamics (NEMD). The thermal boundary conductance is calculated and analyzed together with projected density of states (PDOS), spectral overlap factors, and layer-resolved atomic statistics near the interface. The results show a clear temperature jump near the interface at 300 K, with a thermal boundary conductance of G ≈ 2.55 GW/(m²∙K). The spectral overlap factor between the two bulk regions is S = 0.6829, indicating that vibrational-state mismatch alone is insufficient to explain the interfacial thermal resistance. The root-mean-square deviation in the interface core region increases by approximately 12% relative to the bulk region, and the thermal resistance is distributed over several atomic layers on both sides of the interface. These results suggest that local scattering and reduced transmission efficiency in the near-interface region are important contributors to the thermal resistance of this model interface.
文章引用：杨官祥, 王立罡, 廖莉洪烨, 赵强. 核用AlN陶瓷纤锌矿/闪锌矿相界面热边界电导的分子动力学研究[J]. 核科学与技术, 2026, 14(3): 144-152. https://doi.org/10.12677/nst.2026.143013

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