Molecular dynamic simulations and atomic structures of amorphous materials

Chen, G. L.; Liu, X. J.; Xian, Hui; Hou, Huaiyu; Yao, K.; Liu, C. T.; Wadsworth, J.

doi:10.1063/1.2198015

Cited by 21 publications

(18 citation statements)

References 9 publications

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“…Therefore, the assumption that there exists a localized crystallinelike order in realistic MGs is reasonable. Because of the requirement of atomic dense packing, the MRCO in MGs is expected to be fcc or hexagonal closest packing (hcp) type as much as possible, which is consistent with previous experimental observations [28,29]. According to the characteristics of a dense-packed lattice (the fcc lattice as an example in Fig.…”

Section: Prl 105 155501 (2010) P H Y S I C a L R E V I E W L E T T Esupporting

confidence: 73%

“…In realistic multicomponent glass-forming liquids, the MRCOs are thus expected to be more pronounced due to the chemical interactions among unlike constituents, and these MRCOs will be retained in the glassy state upon cooling. As a result, the MRCO domains with a size of 1-2 nm are frequently observed in bulk metallic glasses [28,29]. Therefore, the assumption that there exists a localized crystallinelike order in realistic MGs is reasonable.…”

Section: Prl 105 155501 (2010) P H Y S I C a L R E V I E W L E T T Ementioning

confidence: 95%

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Metallic Liquids and Glasses: Atomic Order and Global Packing

et al. 2010

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In this Letter, we have revealed the common structural behavior of metallic glasses through scrutinizing the evolution of pair distribution functions from metallic liquids to glasses and statistically analyzing pair distribution functions of 64 metallic glasses. It is found that the complex atomic configuration in metallic glasses can be interpreted globally as a combination of the spherical-periodic order and local translational symmetry. The implications of our study suggest that the glass transition could be visualized mainly as a process involving in local translational symmetry increased from the liquid to glassy states. DOI: 10.1103/PhysRevLett.105.155501 PACS numbers: 61.43.Dq, 61.43.Bn The atomic structure of metallic glasses (MGs) is a fundamental and intriguing issue in condensed-matter physics, due to its importance in understanding the glassforming mechanism and unique properties [1][2][3][4]. Many structural models have been proposed over the years, such as ''dense random packing'' of hard spheres [5] and the ''stereochemically designed '' model [6]. Although these early models significantly improved our understanding of atomic structures in MGs, especially for short-range order (SRO), they still have their own insufficiencies [7]. Recent studies confirm that the characteristics of medium-range order (MRO) clusters dictate the stability and mechanical properties of monolithic MGs [8][9][10][11], which have shed new light on our understanding of structural features at this length scale [7,[12][13][14]. By taking the earlier models further with advances in relevant experimental techniques and computational capacity, the idealized cluster packing schemes, such as efficient cluster packing on a facecentered cubic (fcc) lattice [12] and quasiequivalent clusters on an icosahedral packing [7], have been proposed and furthered our comprehension of the MRO. However, the latest finding indicated that the MRO in MGs can be described by packing of quasiequivalent clusters on a fractal network with a dimension (D f ) of 2.31 [14], implying that it is impossible to fill the real space in these amor phous solids by building blocks in a form of crystal (D f ¼ 3:0) or icosahedral-quasicrystal (D f ¼ 2:72) symmetry. The nature of atomic packing at the MRO scale or larger in MGs still remains mysterious [15].Glassy alloys are commonly considered as the state of ''frozen liquids''; nevertheless, their structure difference is obvious: A split in the second peak of the atomic-pair distribution function (PDF) curve, gðrÞ, for MGs, occurs with respect to that for liquids. Actually, the splitting of the second maximum of the gðrÞ curve into two subpeaks is recognized as a characteristic indication of amorphous solids [16], and its origin has been investigated extensively [17][18][19]. For example, Bennett proposed that the first subpeak at R 2 =R 1 ¼ ffiffiffi 3 p results from a continuum of configuration of two coplanar equilateral triangles sharing a common side, and the second one at R 3 =R 1 ¼ ffiffiffi 4 p originat...

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Section: Prl 105 155501 (2010) P H Y S I C a L R E V I E W L E T T Esupporting

confidence: 73%

Section: Prl 105 155501 (2010) P H Y S I C a L R E V I E W L E T T Ementioning

confidence: 95%

Metallic Liquids and Glasses: Atomic Order and Global Packing

et al. 2010

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“…Meanwhile, the fcc-Zr 2 Ni-like MRO with a size of 1-2 nm has been identified through HRTEM coupled with nanobeam electron diffraction techniques in this alloy. 23,24 Based on these results, we can safely conclude that there coexit topological ISRO and chemical lattice-type SRO and MRO in the as-cast Zr 65 Ti 10 Ni 25 MG. Figure 2 is the DSC curve of the as-cast sample at the heating rate of 20 K/min. According to the endothermic and exothermic events appeared in Fig.…”

Section: Methodsmentioning

confidence: 96%

“…[20][21][22] On the other hand, in addition to topological ISRO, the atomic clusters with the characteristic of lattice-type chemical SROs ͑CSROs͒ due to the effect of chemical interactions among unlike constituent elements are also observed in many multicomponent MGs. 10,11,17,23 These lattice-type SROs and MROs can act as prenuclei or nucleation sites during crystallization of MGs. As an example, the fcc-Zr 2 Ni SRO and MRO which were often observed in Zr-based MGs and their undercooled liquids can directly transform into the crystalline counterpart, the fcc-Zr 2 Ni crystal, when the MGs were annealed.…”

Section: Introductionmentioning

confidence: 99%

Correlation between primary phases and atomic clusters in a Zr-based metallic glass

Liu

Chen

Liu

2010

Journal of Applied Physics

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Electrical and spectroscopic analysis in nanostructured SnO2: "Long-term" resistance drift is due to in-diffusion J. Appl. Phys. 110, 093711 (2011) Study on the structural and physical properties of ZnO nanowire arrays grown via electrochemical and hydrothermal depositions J. Appl. Phys. 110, 094310 (2011) Silver/silicon dioxide/silver sandwich films in the blue-to-red spectral regime with negative-real refractive index Appl. Phys. Lett. 99, 181117 (2011) Fluorescence enhancement of light-harvesting complex 2 from purple bacteria coupled to spherical gold nanoparticles Appl. Phys. Lett. 99, 173701 (2011) Optical study of the effect of the impurity content on the ferroelectric properties of Er3+ doped SBN glassceramic samples J. Appl. Phys. 110, 084113 (2011) Additional information on J. Appl. Phys. Atomic clusters exiting in the Zr 65 Ti 10 Ni 25 metallic glass and primary phases generated during crystallization were studied by x-ray scattering and high-resolution transmission microscopy. An intrinsic correlation between the atomic clusters and the primary phases has been revealed. It is found that there are topological icosahedral short-range orders ͑ISROs͒ in the as-cast sample in addition to fcc-Zr 2 Ni-type chemical SROs. These topological ISRO and fcc-Zr 2 Ni-type chemical SRO can simultaneously quasicrystallize/crystallize into the corresponding nanoscaled icosahedral quasicrystalline phase ͑I-phase͒ and fcc-Zr 2 Ni crystal as primary products during crystallization. The synchronic precipitation of these two metastable phases can be understood in terms of their structural similarity between the fcc-Zr 2 Ni and I-phase in local atomic configuration. In comparison with fcc-Zr 2 Ni crystal, the I-phase has a smaller size and lower volume fraction due to its lower growth rate attributed to its more complex composition and higher structural symmetry. The competitive growth between these two phases results in the development of nanostructured materials in this alloy after annealing.

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“…This means that the atoms tend to form the densely-packed linear and planar order regions in the medium range, as the medium-range order in the system. That is, unlike the SRO, the MRO in glasses is of one or two dimensions, suggesting the imperfect ordered packing feature [45,46].…”

Section: Medium-rang Order and Atomic Packing Characteristicsmentioning

confidence: 99%

Short-to-Medium-Range Order and Atomic Packing in Zr48Cu36Ag8Al8 Bulk Metallic Glass

et al. 2016

Metals

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Due to its excellent glass-forming ability (GFA), the Zr 48 Cu 36 Al 8 Ag 8 bulk metallic glass (BMG) is of great importance in glass transition investigations and new materials development. However, due to the lack of detailed structural information, the local structure and atomic packing of this alloy is still unknown. In this work, synchrotron measurement and reverse Monte Carlo simulation are performed on the atomic configuration of a Zr-based bulk metallic glass. The local structure is characterized in terms of bond pairs and Voronoi tessellation. It is found that there are mainly two types of bond pairs in the configuration, as the body-centered cubic (bcc)-type and icosahedral (ico)-type bond pairs. On the other hand, the main polyhedra in the configuration are icosahedra and the bcc structure. That is, the bcc-type bond pairs, together with the ico-type bond pairs, form the bcc polyhedra, introducing the distortion in bcc clusters in short range. However, in the medium range, the atoms formed linear or planar structures, other than the tridimensional clusters. That is, the medium-range order in glass is of 1D or 2D structure, suggesting the imperfect ordered packing feature.

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Molecular dynamic simulations and atomic structures of amorphous materials

Cited by 21 publications

References 9 publications

Metallic Liquids and Glasses: Atomic Order and Global Packing

Metallic Liquids and Glasses: Atomic Order and Global Packing

Correlation between primary phases and atomic clusters in a Zr-based metallic glass

Short-to-Medium-Range Order and Atomic Packing in Zr48Cu36Ag8Al8 Bulk Metallic Glass

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