Investigation of the mechanical properties and local structural evolution of Ti60Zr10Ta15Si15 bulk metallic glass during tensile deformation: a molecular dynamics study

Chen, Hui-Lung; Ju, Shin‐Pon; Wu, T.T.; Liu, Shih-Hao; Chen, Hsin‐Tsung

doi:10.1039/c5ra03494a

Cited by 18 publications

(4 citation statements)

References 53 publications

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Section: Honeycutt-anderson (Ha) Bond Pair Analysissupporting

confidence: 92%

“…For other HA indexes, the HCP local structure (1422), BCC local structures (1441 and 1661), and FCC local structure (1421) constitute about 12.5%, 2.5%, 5.2%, and 5.9%, respectively. The HA index distribution of icosahedra-like structures verifies the amorphous structure, which is consistent with the HA analysis results reported previously for MGs [43]. To obtain a three-dimensional description of the local atomic configuration of Zr53Cu30Ni9Al8, the Honeycutt-Anderson (HA) approach [41] is considered to be capable of analyzing in detail the transformation between local structures at different temperatures.…”

Section: Honeycutt-anderson (Ha) Bond Pair Analysissupporting

confidence: 87%

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Material Properties of Zr–Cu–Ni–Al Thin Films as Diffusion Barrier Layer

Sung

Chen

2020

Crystals

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Due to the rapid increase in current density encountered in new chips, the phenomena of thermomigration and electromigration in the solder bump become a serious reliability issue. Currently, Ni or TiN, as a barrier layer, is widely academically studied and industrially accepted to inhibit rapid copper diffusion in interconnect structures. Unfortunately, these barrier layers are polycrystalline and provide inadequate protection because grain boundaries may presumably serve as fast diffusion paths for copper and could react to form Cu–Sn intermetallic compounds (IMCs). Amorphous metallic films, however, have the potential to be the most effective barrier layer for Cu metallization due to the absence of grain boundaries and immiscibility with copper. In this article, the diffusion properties, the strength of the interface between polycrystalline and amorphous ZrCuNiAl thin film, and the effects of quenching rate on the internal microstructures of amorphous metal films were individually investigated by molecular dynamics (MD) simulation. Moreover, experimental data of the diffusion process for three different cases, i.e., without barrier layer, with an Ni barrier layer, and with a Zr53Cu30Ni9Al8 thin film metallic glass (TFMG) barrier layer, were individually depicted. The simulation results show that, for ZrCuNiAl alloy, more than 99% of the amorphous phase at a quenching rate between 0.25 K/ps and 25 K/ps can be obtained, indicating that this alloy has superior glass-forming ability. The simulation of diffusion behavior indicated that a higher amorphous ratio resulted in better barrier performance. Moreover, a very small and uniformly distributed strain appears in the ZrCuNiAl layer in the simulation of the interfacial tension test; however, almost all the voids are initiated and propagated in the Cu layer. These phenomena indicate that the strength of the ZrCuNiAl/Cu interface and ZrCuNiAl layer is greater than polycrystalline Cu. Experimental results show that the Zr53Cu30Ni9Al8 TFMG layer exhibits a superior barrier effect. Almost no IMCs appear in this TFMG barrier layer even after aging at 125 °C for 500 h.

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Section: Honeycutt-anderson (Ha) Bond Pair Analysissupporting

confidence: 92%

Section: Honeycutt-anderson (Ha) Bond Pair Analysissupporting

confidence: 87%

Material Properties of Zr–Cu–Ni–Al Thin Films as Diffusion Barrier Layer

Sung

Chen

2020

Crystals

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“…However, the 1441 and 1661 pairs are also included in the defective icosahedra as well as in the Frank-Kasper polyhedra. 21) It is necessory to further investigate the structure of AlSi system. As the proportion of Si element increase, the fraction of 1551, 1541 and 1661 pairs increase, while 1441, 1431 and other pairs decrease (many new HA pairs with a small content appeared in the samples, which we did not record).…”

Section: Resultsmentioning

confidence: 99%

The Local Rearrangement of Tension Deformation in AlSi Amorphous Alloy: A Molecular Dynamics Study

Liang

She

et al. 2021

Mater. Trans.

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Al 100¹x Si x (x = 2, 4, 6, 8, 10) amorphous alloy models are constructed by using molecular dynamics (MD) simulations. In order to investigate the local rearrangement during the tension deformation, Honeycutt-Andersen (HA) method and Voronoi tessellation method are performed for the initial state, The HA method and the atomic local shear strain are used for the deformed states of the models. The structure of AlSi alloys is mainly amorphous structure. It is found that the Si element enhanced glass-forming ability. Moreover, the amorphous structure breaks and transforms into other tiny complex structure during the tension deformation. In addition, it is observed that the amorphous regions which preferentially undergo atomic rearrangement in the elastic stage and early plastic stage.

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“…One can see that only the distinct first PRDF peaks exist for both Mg and Zn, the highest two-element fraction, which also confirms that only short-range order exists within the Mg 66 Zn 30 Ca were further studied by means of the HA pair analysis method. The detailed definition of the HA index can be found elsewhere 57 . The schematic diagrams of all HA indexes are presented in Fig.…”

Section: Resultsmentioning

confidence: 99%

Effects of Strontium incorporation to Mg-Zn-Ca biodegradable bulk metallic glass investigated by molecular dynamics simulation and density functional theory calculation

Sun

Yang

et al. 2020

Sci Rep

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Molecular dynamics (MD) simulation and density functional theory (DFT) calculations were used to predict the material properties and explore the improvement on the surface corrosion resistance for the Mg 66 Zn 30 Ca 3 Sr 1 bulk metallic glass (BMG). The Mg 66 Zn 30 Ca 4 BMG was also investigated to realize the influence of the addition of Sr element on the material behaviors of Mg 66 Zn 30 Ca 4. The Mg-Zn-Ca-Sr parameters of the next nearest-neighbor modified embedded atom method (2NN MEAM) potential were first determined by the guaranteed convergence particle swarm optimization (GCPSO) method based on the reference data from the density functional theory (DFT) calculation. Besides, using the 2NN MEAM parameters of the Mg-Zn-Ca-Sr system, the structures of Mg 66 Zn 30 Ca 4 and Mg 66 Zn 30 Ca 3 Sr 1 were predicted by the simulated-annealing basin-hopping (SABH) method. The local atomic arrangements of the predicted BMG structures are almost the same as those measured in some related experiments from a comparison with the calculated and experimental X-ray diffraction (XRD) profiles. Furthermore, the HA index analysis shows that the fractions of icosahedra-like local structures are about 72.20% and 72.73% for Mg 66 Zn 30 Ca 4 and Mg 66 Zn 30 Ca 3 Sr 1 , respectively, indicating that these two BMG structures are entirely amorphous. The uniaxial tensile MD simulation was conducted to obtain the stress-strain relationship as well as the related mechanical properties of Mg 66 Zn 30 Ca 4 and Mg 66 Zn 30 Ca 3 Sr 1. Consequently, the predicted Young's moduli of both BMGs are about 46.4 GPa, which are very close to the experimental values of 48.8 ± 0.2 and 49.1 ± 0.1 GPa for Mg 66 Zn 30 Ca 4 and Mg 66 Zn 30 Ca 3 Sr 1 , respectively. However, the predicted strengths of Mg 66 Zn 30 Ca 4 and Mg 66 Zn 30 Ca 3 Sr 1 are about 850 and 900 MPa, both are slightly higher than the measured experimental values about 747 ± 22 and 848 ± 21 MPa for Mg 66 Zn 30 Ca 4 and Mg 66 Zn 30 Ca 3 Sr 1. Regarding the thermal properties, the predicted melting temperature of Mg 66 Zn 30 Ca 3 Sr 1 by the square displacement (SD) profile is about 620 K, which is very close to the experimental melting temperature of about 613 K. The self-diffusion coefficients of Mg, Zn, Ca, and Sr elements were also calculated for temperatures near their melting points by means of the Einstein equation. The methodology can determine the diffusion barriers for different elements by utilizing these diffusion coefficients resulting in a fact that the diffusion barriers of Ca and Sr elements of Mg 66 Zn 30 Ca 3 Sr 1 are relatively high. For the electronic properties predicted by the DFT calculation, the projected density of states (PDOS) profiles of surface Mg, Zn, Ca, and Sr elements clearly show that the addition of Sr into Mg 66 Zn 30 Ca 4 effectively reduces the s and p orbital states of surface Mg and Zn elements near the Fermi level, particularly the p orbits, which suppresses the electron transfer as well as increases the surface corrosion resistance of Mg 66 Zn 30 Ca...

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Investigation of the mechanical properties and local structural evolution of Ti₆₀Zr₁₀Ta₁₅Si₁₅ bulk metallic glass during tensile deformation: a molecular dynamics study

Cited by 18 publications

References 53 publications

Material Properties of Zr–Cu–Ni–Al Thin Films as Diffusion Barrier Layer

Material Properties of Zr–Cu–Ni–Al Thin Films as Diffusion Barrier Layer

The Local Rearrangement of Tension Deformation in AlSi Amorphous Alloy: A Molecular Dynamics Study

Effects of Strontium incorporation to Mg-Zn-Ca biodegradable bulk metallic glass investigated by molecular dynamics simulation and density functional theory calculation

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