Molecular dynamic simulations of the growth and mechanical properties of Zr—Cu films
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摘要: 根據磁控濺射實驗條件, 采用分子動力學方法, 在Si(100)面上模擬沉積了三種ZrxCu100-x(x=50, 70和90)合金薄膜.通過計算徑向分布函數(RDF)及X射線衍射(XRD)分析了沉積薄膜的形貌結構, 并探討了玻璃形成能力和五重局部對稱性之間的關系.最后研究了沉積薄膜的力學性能, 及薄膜厚度對拉伸過程的影響.研究結果表明: Zr-Cu合金玻璃形成能力與五重局部對稱性之間存在一定的相關性, 沉積玻璃薄膜比晶體薄膜表現出更好的延展性, 其中Zr50Cu50沉積玻璃薄膜比近共晶成分玻璃薄膜(Zr70Cu30)具有更大的拉伸強度; 沉積薄膜存在一定的尺寸效應, 薄膜相對厚度越小, 其拉伸強度越大.Abstract: The binary Zr-Cu system is a paradigm for studying the atomistic structure-property relationships and glass transition due to its outstanding glass formation ability (GFA). Metallic glass (MG) thin films are mainly prepared using magnetron sputtering deposition methods. The outstanding mechanical properties of these MG thin films have gained the attention of the industry. In this study, molecular dynamic (MD) simulations were employed to investigate the growth of ZrxCu100-x(x=50, 70, and 90), with initial conditions similar to the experimental operating ones. The deposition process of the Zr-Cu system was performed on the Si (100) substrate. The simulated radial distribution functions (RDF) and X-ray diffraction (XRD) were adopted to analyze the phase of Zr-Cu films. Additionally, the correlation between GFA and five-fold local symmetry (FFLS) was discussed in depth. The mechanical properties of the deposited films and the effect of film thickness on the tensile process were also analyzed. The results show that the structure is composition-dependent. Both Zr50Cu50 and Zr70Cu30-deposited films exhibited amorphous properties with strong short range orders, whereas Zr90Cu10 -deposited film showed a perfect crystal characteristic. The positive correlation exists between GFA and degree of FFLS in binary Zr-Cu systems. Zr90Cu10 -deposited film has a Young's modulus of 100 GPa, which is larger than that of the other two deposited films. Deposited Zr-Cu MG films exhibited better ductility than crystalline ones. Herein, the failure strain of Zr-Cu MG films exceeded 40%. The correlation existed between GFA and mechanical strength. Deposited films with higher GFAs had greater strength at the same box size. Moreover, the Zr50Cu50 -deposited glass film had greater ultimate tensile strength than the near-eutectic glass film (Zr70Cu30). This study also shows that the deposited film exhibited a certain size effect. The size effect was detected, and when the thickness of the film was smaller, the tensile strength was greater. This study provides new ideas for the preparation of MG films with perfect mechanical properties.
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Key words:
- metallic glass /
- molecular dynamic simulation /
- thin film growth /
- tensile behavior /
- size effect
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圖 1 沉積模型示意圖(
Figure 1. Schematic of the deposition model (
圖 2 不同比例Zr、Cu原子在Si(100) 基底的沉積演化過程. (a) Zr50Cu50; (b) Zr70Cu30; (c) Zr90Cu10(
Figure 2. Snapshots of Zr-Cu coatings deposited on Si (100) substrate at different ratios of Zr and Cu atoms: (a) Zr50Cu50; (b) Zr70Cu30; (c) Zr90Cu10 (
圖 3 三種沉積薄膜的徑向分布函數(a) 和X射線衍射圖譜(b)
Figure 3. RDF (a) and XRD (b) graphs of three deposited films
圖 4 非晶沉積薄膜的力學性能. (a) 三種厚度Zr50Cu50沉積薄膜的應力應變曲線; (b) Zr50Cu50拉伸變形圖; (c) 三種厚度Zr70Cu30沉積薄膜的應力應變曲線; (d) Zr70Cu30拉伸變形圖
Figure 4. Mechanical properties of amorphous deposited films: (a) stress-strain curves of Zr50Cu50deposited MG films with three thicknesses; (b) deformation maps of Zr50Cu50; (c) stress-strain curves of Zr70Cu30deposited MG films with three thicknesses; (d) deformation maps of Zr70Cu30
圖 5 三種厚度Zr90Cu10沉積晶體薄膜的應力性能. (a) 應力應變曲線; (b) 拉伸變形圖
Figure 5. Mechanical properties of Zr90Cu10deposited crystal films with three thicknesses: (a) stress-strain curves; (b) deformation maps
圖 6 不同組分ZrxCu100-x的五重局部對稱性與非晶生成焓
Figure 6. Evolution of five-fold local symmetry and enthalpy of formation of amorphous alloys in ZrxCu100-x
表 1 沉積薄膜的元素組成和厚度
Table 1. Elemental compositions and thicknesses of deposited thin films
薄膜 Zr Cu 總原子數 薄膜厚度/nm Zr50Cu50 4675 4460 9135 5.5 Zr70Cu30 6496 2700 9196 6.4 Zr90Cu10 8229 900 9129 7.0 
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