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    請使用永久網址來引用或連結此文件: https://ir.lib.ncu.edu.tw/handle/987654321/110388


    題名: 以薄板法結合傳輸線模型研究超薄金屬薄膜中之侷限聲子;Modeling Confined Phonons in Ultrathin Metallic Films Using the Slab Method with Transmission-Line Formulation
    作者: 沈易生;SHEN, YI-SHENG
    貢獻者: 光電科學與工程學系
    關鍵詞: 侷限聲子;超薄金屬薄膜;薄板法;傳輸線模型;橫向共振條件;confined phonons;ultrathin metallic films;slab method;transmission-line model;transverse resonance condition
    日期: 2026-08-29
    上傳時間: 2026-10-20 15:36:15 (UTC+8)
    出版者: 國立中央大學
    摘要: 本研究以面心立方(face-centered cubic, FCC)(001) 超薄鋁與銀薄膜為研究對象,探討薄膜層數、跨層力常數之表面修正與法線方向邊界條件對聲子色散、局部法線方向響應及特徵模態之影響。為此,本文建立結合有限薄膜之薄板法、層依賴力常數、局部粗粒化波動方程、法線方向傳輸線模型與橫向共振條件(transverse resonance condition, TRC)之分析架構。在諧和近似與中心力彈簧模型下,有限薄膜動力矩陣納入第一與第二鄰近原子作用,保留平面內布洛赫(Bloch)相位,並以反射係數描述自由表面或外側材料固定端點所造成之法線方向反射。跨層力常數由表面修正函數調整,以比較表面削弱、表面增強及不同修正深度之影響。此函數屬於受控的參數化模型,不代表特定材料表面力常數之逐層擬合。

    為建立薄膜各跨層區段之局部法線方向響應,本研究將相鄰原子層間區域表示為局部粗粒化(coarse-grained)位移場,並由彈性能量密度推導三分量局部波動方程。其後由平面波矩陣抽取 zz 元素,建立區段相依之局部法線方向波數 q_z^(ζ)、局部截止角頻率與純量特徵阻抗。對表面布里淵區(surface Brillouin zone, SBZ)高對稱路徑上的每一平面內波向量與試探角頻率,先由局部色散關係求得各區段之 q_z^(ζ),再由薄膜兩側逐段遞迴輸入阻抗,並篩選滿足 TRC 之候選解。通過篩選之解用於計算反射係數與多重反射修正,進而建立有限薄膜動力矩陣,並求得特徵角頻率與特徵向量。各案例之 TRC 阻抗殘差皆維持於極小量級,而動力矩陣所得特徵角頻率之虛部亦遠小於實部。兩者分別用於檢查 TRC 篩選與特徵值求解之數值品質。

    銀薄膜之結果顯示,薄膜層數增加會使特徵角頻率分支數依 3N_z 增加,並使相鄰分支間距整體縮小。在本文所比較之表面削弱參數下,層數改變並未使最靠近表面區段由類傳播響應轉為其他局部響應類型。相較之下,跨層力常數的修正方向與層向分布會直接改變各區段之局部截止角頻率。表面削弱會降低近表面區段之局部截止角頻率,使局部法線方向波數以實部為主要非零量;表面增強則提高局部截止角頻率,使部分 TRC 解出現不可忽略的波數虛部。當增強型力常數分布以較緩慢方式向薄膜內部變化時,具有類衰減特徵之局部響應亦可延伸至較內部區段。

    自由表面與外側材料固定端點之比較顯示,當薄膜內部力常數相同時,同一區段在完整平面內波向量與角頻率平面上的 q_z^(ζ) 映射不因邊界條件直接改變。然而,固定端點會改變輸入阻抗、反射係數、TRC 所選取之角頻率及動力矩陣邊界對角項,因此沿 TRC 解取樣所得之局部法線方向波數曲線仍與自由表面不同。提高外側區域之等效力常數會增加其局部截止角頻率,使部分解點在薄膜外側呈現類衰減響應。固定端點亦會破壞薄膜整體均勻平移的不變性,使 SBZ 中心原有的零頻聲學聲子分支轉為有限頻率。與自由表面相比,固定端點下的低頻類瑞利分支不再與體相頻帶清楚分離,高頻區則出現與主要體相頻帶分離之邊界硬化分支(boundary-stiffened branch)。

    特徵向量之層權重與位移分量進一步顯示,僅由色散曲線所在之頻率區間不足以判定完整模態類型。自由表面銀薄膜之代表性低頻分支具有明顯的上下表面層權重,但其主要位移方向會隨平面內波向量改變,例如由 X̄ 點附近的水平剪切特徵轉為 M̄ 點附近的垂直剪切特徵。當較高頻分支接近或進入密集的表面投影體相聲子頻帶時,其權重可由表面向薄膜內部展開,呈現表面共振或類體相特徵。外側材料固定端點會使部分分支的權重由最外層向次表面層與薄膜內部重新分配,但不同分支之變化並不一致。鋁薄膜結果則顯示,相同分析流程可套用於其他 FCC 金屬薄膜;在諧波近似下,材料的特徵角頻率尺度主要由原子質量與力常數共同決定。

    本研究建立了層依賴力常數、局部法線方向波動條件、TRC 篩選、邊界反射與有限薄膜特徵模態之間的分析關係。其中,q_z^(ζ) 僅描述指定粗粒化區段之局部法線方向響應,不能單獨判定聲子模態之侷限深度、偏振方向或表面權重。完整模態判讀仍須結合特徵向量、層向權重、位移分量與表面投影體相聲子頻帶。;This study investigates phonon responses in ultrathin face-centered cubic (FCC) (001) aluminum and silver films. An analytical framework is developed by combining the finite-film slab method, layer-dependent force constants, local coarse-grained wave equations, a normal-direction transmission-line model, and the transverse resonance condition (TRC). Under the harmonic approximation and central-force spring model, the finite-film dynamical matrix includes first- and second-neighbor atomic interactions, retains the in-plane Bloch phase, and uses reflection coefficients to describe normal-direction reflections caused by free surfaces or external-material fixed endpoints. The interlayer force constants are adjusted through a surface modification function to compare the effects of surface weakening, surface strengthening, and different modification depths. This function is a controlled parametric model and does not represent a layer-resolved fit to the surface force constants of a specific material.

    To establish the local normal response of each interlayer section, the region between adjacent atomic layers is represented by a local coarse-grained displacement field, from which a three-component local wave equation is derived using the elastic energy density. The zz element is subsequently extracted from the plane-wave matrix to establish the section-dependent local normal wavenumber q_z^(ζ), local cutoff angular frequency, and scalar characteristic impedance. For each in-plane wave vector and trial angular frequency along a high-symmetry path in the surface Brillouin zone (SBZ), q_z^(ζ) is first obtained for each section from the local dispersion relation. The input impedances are then recursively evaluated from both sides of the film to select candidate solutions satisfying the TRC. The selected solutions are used to calculate the reflection coefficients and multiple-reflection corrections, after which the finite-film dynamical matrix is constructed to obtain the characteristic angular frequencies and eigenvectors. The TRC impedance residuals remain at extremely small levels in all cases, while the imaginary parts of the characteristic angular frequencies obtained from the dynamical matrix remain much smaller than their real parts. These two quantities separately examine the numerical quality of the TRC selection and eigenvalue calculation.

    The silver-film results show that increasing the number of atomic layers increases the number of characteristic angular-frequency branches according to 3N_z and generally reduces the spacing between adjacent branches. Under the surface-weakening parameters examined in this study, changing the film thickness does not cause the section nearest the surface to change from a propagation-like response to another type of local response. In contrast, the direction and depth dependence of the interlayer force-constant modification directly change the local cutoff angular frequency of each section. Surface weakening lowers the local cutoff angular frequency in near-surface sections, so the real part remains the primary nonzero component of the local normal wavenumber. Surface strengthening raises the local cutoff angular frequency and produces a non-negligible imaginary part of the wavenumber for some TRC solutions. When the strengthened force-constant profile varies more gradually toward the film interior, the evanescent-like characteristic can extend into more internal sections.

    A comparison between free surfaces and external-material fixed endpoints shows that, when the force constants inside the film are unchanged, the mapping of q_z^(ζ) over the complete in-plane-wave-vector and angular-frequency plane of a given section is not directly altered by the boundary condition. However, the fixed endpoints change the input impedances, reflection coefficients, TRC-selected angular frequencies, and boundary diagonal terms of the dynamical matrix. Consequently, the local-normal-wavenumber curves sampled along the TRC solutions remain different from those of the free-surface case. Increasing the equivalent force constants of the external regions raises their local cutoff angular frequencies, causing some solutions to exhibit evanescent-like characteristics outside the film. The fixed endpoints also break the invariance under uniform translation of the entire film, shifting the original zero-frequency acoustic-phonon branch at the SBZ center to a finite frequency. Compared with the free-surface case, the low-frequency Rayleigh-like branch under the fixed-endpoint condition is no longer clearly separated from the bulk band. A boundary-stiffened branch separated from the main bulk band also appears in the high-frequency region.

    The layer weights and displacement components of the eigenvectors further show that the frequency range of a dispersion curve alone is insufficient to determine the complete mode type. Representative low-frequency branches of the free-surface silver film have pronounced weights at the upper and lower surface layers, but their dominant displacement directions vary with the in-plane wave vector. For example, the dominant polarization changes from a shear-horizontal characteristic near the X̄ point to a shear-vertical characteristic near the M̄ point. When higher-frequency branches approach or enter a dense surface-projected bulk phonon band, their weights can extend from the surfaces into the film interior, exhibiting surface-resonance or bulk-like characteristics. The external-material fixed endpoints redistribute the weights of some branches from the outermost layers toward the subsurface layers and film interior, but the changes are not identical among different branches. The aluminum-film results further show that the same analytical procedure can be applied to other FCC metallic films. Under the harmonic approximation, the characteristic angular-frequency scale of a material is jointly determined by its atomic mass and force constants.

    This study establishes an analytical relationship among layer-dependent force constants, local normal wave conditions, TRC selection, boundary reflection, and the characteristic modes of finite films. The local normal wavenumber q_z^(ζ) describes only the local normal response of a specified coarse-grained section. It cannot independently determine the localization depth, polarization direction, or surface weight of a phonon mode. Complete mode identification still requires the eigenvectors, layer-resolved weights, displacement components, and surface-projected bulk phonon bands.
    顯示於類別:[光電科學研究所] 博碩士論文

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