The shear-modulus and yield-stress of amorphous solids are important material parameters, with the former determining the rate of increase of stress under external strain and the latter being the stress value at which the material flows in a plastic manner. It is therefore important to understand how these parameters can be related to the inter-particle potential. Here a scaling theory is presented such that given the inter-particle potential, the dependence of the yield stress and the shear modulus on the density of the solid can be predicted in the athermal limit. It is explained when such prediction is possible at all densities and when it is only applicable at high densities. These results open up exciting possibilities for designing in principle new materials with desirable mechanical properties.
The mechanisms governing mechanical dissipation in amorphous tantala are studied at microscopic scale via Molecular Dynamics simulations, namely by mechanical spectroscopy in a wide range of temperature and frequency. We find that dissipation is associated with irreversible atomic rearrangements with a sharp cooperative character, involving tens to hundreds of atoms arranged in spatially extended clusters of polyhedra. Remarkably, at low temperature we observe an excess of plastically rearranging oxygen atoms which correlates with the experimental peak in the macroscopic mechanical losses. A d…
Using the Activation-Relaxation Technique-nouveau, we search for two-level systems (TLSs) in models of amorphous silicon (a-Si). The TLSs are mechanisms related to internal mechanical dissipation and represent the main source of noise in the most sensitive frequency range of the largest gravitational wave detectors as well as one of the main sources of decoherence in many quantum computers. We show that in a-Si, the majority of the TLSs of interest fall into two main categories: bond-defect hopping where neighbors exchange a topological defect and the Wooten-Winer-Weaire bond exchange. The dis…
We have investigated the response of amorphous silicon (a-Si), in particular crystallization, to external mechanical shear deformations using classical molecular dynamics (MD) simulations and the empirical Environment Dependent Inter-atomic Potential (EDIP) [Phys. Rev. B 56, 8542 (1997)]. In agreement with previous results we find that, at low shear velocity and low temperature, shear deformations increase disorder and defect density. At high temperatures, however, the deformations are found to induce crystallization, demonstrating a dynamical transition associated with both shear rate and tem…
Helical amorphous nanosprings have attracted particular interest due to their special mechanical properties. In this work we present a simple model, within the framework of the Kirchhoff rod model, for investigating the structural properties of nanosprings having asymmetric cross section. We have derived expressions that can be used to obtain the Young's modulus and Poisson's ratio of the nanospring material composite. We also address the importance of the presence of a catalyst in the growth process of amorphous nanosprings in terms of the stability of helical rods.
The porous titanium nickelide is very popular in various industries due to unique combination of physical and mechanical properties such as shape memory effect, high corrosion resistance, and biocompatibility. The non-equilibrium molecular dynamics simulation was applied to study the influence of porosity degree on mechanical properties of porous amorphous titanium nickelide at uniaxial tension, uniaxial compression, and uniform shear. We have found that the porous amorphous alloy is characterized by a relatively large value of Young's modulus in comparison to its crystalline analogue. It has …
Amorphous silicon contains tunneling two-level systems, which are the dominant energy loss mechanisms for amorphous solids at low temperatures. These two-level systems affect both mechanical and electromagnetic oscillators and are believed to produce thermal and electromagnetic noise and energy loss. However, it is unclear whether the two-level systems that dominate mechanical and dielectric losses are the same; the former relies on phonon-TLS coupling, with an elastic field coupling constant, $γ$, while the latter depends on a TLS dipole moment, $p_0$, which couples to the electromagnetic fie…
An amorphous Se$_{0.80}$S$_{0.20}$ alloy produced by Mechanical Alloying was studied by Raman spectroscopy, x-ray diffraction, extended x-ray absorption fine structure (EXAFS) and optical absorption spectroscopy, and also through reverse Monte Carlo simulations of its total structure factor and EXAFS data. Its vibrational modes, optical gap and structural properties as average interatomic distances and average coordination numbers were determined and compared to those found for an amorphous Se$_{0.90}$S$_{0.10}$ alloy. The results indicate that coordination numbers, interatomic distances and a…
We have investigated the local atomic structure of amorphous TM-Ti alloys (TM = Co, Ni, Cu) produced by Mechanical Alloying by means of EXAFS analyses on TM and Ti K-edges. Coordination numbers and interatomic distances for the four alloys where found and compared. EXAFS results obtained indicated a shortening in the unlike pairs TM-Ti as the difference between $d$ electrons of TM and Ti atoms increases, suggesting an increase in the chemical short range order (CSRO) from TM = Co to Cu.
Amorphous/crystalline multilayer structures of Fe-P alloys were deposited electrochemically using the single bath technique. Hall-Petch behavior of microhardness with respect to sublayer thickness was observed down to a sublayer thickness of 15 nm. For thinner sublayers, a hardness plateau was obtained. The transition at a sublayer thickness of 15 nm coincides with the loss of the multilayer structure as observed in transmission electron microscopy. The transition is a possible result of a change in the amorphous to crystalline sublayer thickness ratio and the interface roughness development d…
In this work, amorphous thin films in Mg-Si-O-N system were prepared in order to investigate the dependence of optical and mechanical properties on Mg composition. Reactive RF magnetron co-sputtering from magnesium and silicon targets were used for the deposition of Mg-Si-O-N thin films. Films were deposited on float glass, silica wafers and sapphire substrates in an Ar, N2 and O2 gas mixture. X-ray photoelectron spectroscopy, atomic force microscopy, scanning electron microscopy, spectroscopic ellipsometry, and nanoindentation were employed to characterize the composition, surface morphology,…
The local atomic order of an amorphous Ga$_{50}$Se$_{50}$ alloy produced by Mechanical Alloying (MA) was studied by the Extended X-ray Absorption Fine Structure (EXAFS) and X-ray Diffraction (XRD) techniques and by Reverse Monte Carlo (RMC) simulations of its total x-ray structure factor. The coordination numbers and interatomic distances for the first neighbors were determined by means of EXAFS analysis and RMC simulations. The RMC simulations also furnished the partial pair distribution functions $G^{\text{RMC}}_{\text{Ga-Ga}}(r)$, $G^{\text{RMC}}_{\text{Ga-Se}}(r)$ and $G^{\text{RMC}}_{\tex…
We derive expressions for the lowest nonlinear elastic constants of amorphous solids in athermal conditions (up to third order), in terms of the interaction potential between the constituent particles. The effect of these constants cannot be disregarded when amorphous solids undergo instabilities like plastic flow or fracture in the athermal limit; in such situations the elastic response increases enormously, bringing the system much beyond the linear regime. We demonstrate that the existing theory of thermal nonlinear elastic constants converges to our expressions in the limit of zero tempera…
Three amorphous Co$_x$Nb$_{100-x}$ alloys, Co$_{25}$Nb$_{75}$, Co$_{57}$Nb$_{43}$ and Co$_{80}$Nb$_{20}$, were produced by Mechanical Alloying starting from the elemental powders. Their magnetic properties were determined using an alternating gradient force magnetometer (AGFM), and the remanent magnetizations, saturation fields and coercive fields were obtained from the hysteresis loop. The alloys have a relatively high saturation field, which decreases as the composition becomes richer in Co. The coercivity and remanent magnetization reach an optimal value around 57% at.Co, making {\em a}-Co$…
The art of making structural, polymeric and metallic glasses is rapidly developing with many applications. A limitation to their use is their mechanical stability: under increasing external strain all amorphous solids respond elastically to small strains but have a finite yield stress which cannot be exceeded without effecting a plastic response which typically leads to mechanical failure. Understanding this is crucial for assessing the risk of failure of glassy materials under mechanical loads. Here we show that the statistics of the energy barriers ΔE that need to be surmounted changes from …
Mechanically stable sphere packings are generated in three-dimensional space using the discrete element method, which span a wide range in structural order, ranging from fully amorphous to quasi-ordered structures, as characterized by the bond orientational order parameter. As the packing pressure, $p$, varies from the marginally rigid limit at the jamming transition ($p \approx 0$) to that of more robust systems ($p \gg 0$), the coordination number, $z$, follows a familiar scaling relation with pressure, namely, $Δz = z - z_c \sim p^{1/2}$, where $z_c = 2d = 6$ ($d=3$ is the spatial dimension…
In the preceding paper, we developed an athermal shear-transformation-zone (STZ) theory of amorphous plasticity. Here we use this theory in an analysis of numerical simulations of plasticity in amorphous silicon by Demkowicz and Argon (DA). In addition to bulk mechanical properties, those authors observed internal features of their deforming system that challenge our theory in important ways. We propose a quasithermodynamic interpretation of their observations in which the effective disorder temperature, generated by mechanical deformation well below the glass temperature, governs the behavior…
Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: a case study of silicon nitride
A combination of experimental measurements and numerical simulations are used to characterize the mechanical and electrochemical response of thin film amorphous Si electrodes during cyclic lithiation. Parameters extracted from the experiment include the variation of elastic modulus and the flow stress as functions of Li concentration; the strain rate sensitivity; the diffusion coefficient for Li transport in the electrode; the free energy of mixing as a function of Li concentration in the electrode; the exchange current density for the Lithium insertion reaction; as well as reaction rates and …
We study numerically an atomistic model which is shown to exhibit a one--step crystal--to--amorphous transition upon decompression. The amorphous phase cannot be distinguished from the one obtained by quenching from the melt. For a perfectly crystalline starting sample, the transition occurs at a pressure at which a shear phonon mode destabilizes, and triggers a cascade process leading to the amorphous state. When defects are present, the nucleation barrier is greatly reduced and the transformation occurs very close to the extrapolation of the melting line to low temperatures. In this last cas…
A method to investigate anharmonicity, vibrational anisotropy and thermal expansion using correlated mean-square relative displacements (MSRD) parallel and perpendicular to the interatomic bonds obtained only from Extended X-ray Absorption Fine Structure (EXAFS) analysis based on cumulant expansion is suggested and applied to an amorphous Ni$_{46}$Ti$_{54}$ alloy produced by mechanical alloying. From EXAFS measurements taken on Ni and Ti K edges at several temperatures, the thermal behavior of $\text{MSRD}_\parallel$, $\text{MSRD}_\perp$ and of the cumulants $C_1^*$, $C_2^*$ and $C_3^*$ of the…
Amorphous silica deforms viscoplastically at elevated temperatures, as is common for brittle glasses. The key mechanism of viscoplastic deformation involves interatomic bond switching, which is known to be a thermally activated process. In this study, through systematic in-situ compression tests by scanning electron microscopy, the viscoplastic deformation of amorphous silica is observed without thermal activation. Furthermore, ductility does not increase monotonically with acceleration voltage and current density of the SEM e-beam but is maximized by a factor of three at a specific accelerati…
Recently (C.-T. Toh et al., Nature 577, 199 (2020)), the first synthesis of free-standing monolayer amorphous carbon (MAC) was achieved. MAC is a pure carbon structure composed of five, six, seven and eight atom rings randomly distributed. MAC proved to be surprisingly stable and highly fracture resistant. Its electronic properties are similar to boron nitride. In this work, we have investigated the mechanical properties and thermal stability of MAC models using fully-atomistic reactive molecular dynamics simulations. For comparison purposes, the results are contrasted against pristine graphen…
We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive binary mixture, which is annealed from the liquid to the glassy state with various cooling rates and then either aged at constant temperature or subjected to thermal treatment. We found that in comparison to aged samples, thermal cycling with respect to a reference temperature of approximately half the glass transition temperature leads to more relaxed states wi…
Shanghai Jiao Tong University（上海交通大学）；Johns Hopkins University（约翰斯·霍普金斯大学）；University of Montpellier and CNRS（蒙彼利埃大学与法国国家科学研究中心）；Chengdu University of Technology（成都理工大学）
We have investigated the local atomic structure of an amorphous Co$_{57}$Ti$_{43}$ alloy produced by Mechanical Alloying by means of x-ray diffraction and EXAFS analyses on Co and Ti K-edges. Coordination numbers and interatomic distances where found and compared with those determined using an additive hard sphere (AHS) model associated with a RDF$(r)$ deconvolution, and also with data from bcc-Co$_2$Ti compound. The EXAFS results obtained indicated a shortening in the Co-Ti and Ti-Ti distances when compared to those found by the AHS-RDF method and an increase in the Co-Co and Ti-Ti distances …
Spontaneous strain localization occurs during mechanical tests of a model amorphous solid simulated using molecular dynamics. The degree of localization depends upon the extent of structural relaxation prior to mechanical testing. In the most rapidly quenched samples higher strain rates lead to increased localization, while the more gradually quenched samples exhibit the opposite strain rate dependence. This transition coincides with the k-core percolation of atoms with quasi-crystal-like short range order. The authors infer the existence of a related microstructural length scale.
The short and intermediate range order of an amorphous GeSe$_4$ alloy produced by Mechanical Alloying were studied by Reverse Monte Carlo simulations of its x-ray total structure factor and Raman scattering. The simulations were used to compute the $G^{\text{RMC}}_{\text{Ge-Ge}}(r)$, $G^{\text{RMC}}_{\text{Ge-Se}}(r)$ and $G^{\text{RMC}}_{\text{Se-Se}}(r)$ partial distribution functions and the ${\cal S}^{\text{RMC}}_{\text{Ge-Ge}}(K)$, ${\cal S}^{\text{RMC}}_{\text{Ge-Se}}(K)$ and ${\cal S}^{\text{RMC}}_{\text{Se-Se}}(K)$ partial structure factors. We calculated the coordination numbers and i…
The effect of temperature modes and heating rates (Vh) on the shrinkage kinetics of submicron and fine aluminum oxide powders has been studied. The objects of research comprised (i) submicron alfa-Al2O3 powder, (ii) submicron alfa-Al2O3 powder with an amorphous layer on particle surface, (iii) fine alfa-Al2O3 powder. The alumina ceramic specimens were produced by Spark Plasma Sintering (SPS). Equally fine powders (i) and (ii) were used to analyze the effect of an amorphous layer on sintering kinetics. Powders (i) and (iii) were used to analyze the effect of the initial particle size on shrinka…
The mechanical properties of amorphous solids like metallic glasses can be dramatically changed by adding small concentrations (as low as 0.1\%) of foreign elements. The glass-forming-ability, the ductility, the yield stress and the elastic moduli can all be greatly effected. This paper presents theoretical considerations with the aim of explaining the magnitude of these changes in light of the small concentrations involved. The theory is built around the experimental evidence that the microalloying elements organize around them a neighborhood that differs from both the crystalline and the gla…
Mechanical shear deformations lead, in some cases, to effects similar to those resulting from ion irradiation. Here we characterize the effects of shear velocity and temperature on amorphous silicon (\aSi) modelled using classical molecular dynamics simulations based on the empirical Environment Dependent Inter-atomic Potential (EDIP). With increasing shear velocity at low temperature, we find a systematic increase in the internal strain leading to the rapid appearance of structural defects (5-fold coordinated atoms). The impacts of externally applied strain can be almost fully compensated by …
The short and intermediate range order of an amorphous Ge$_{30}$Se$_{70}$ alloy produced by Mechanical Alloying were studied by Reverse Monte Carlo simulations of its x-ray total structure factor, Raman scattering and differential scanning calorimetry. The simulations were used to compute the $G^{\text{RMC}}_{\text{Ge-Ge}}(r)$, $G^{\text{RMC}}_{\text{Ge-Se}}(r)$ and $G^{\text{RMC}}_{\text{Se-Se}}(r)$ partial distribution functions and the ${\cal S}^{\text{RMC}}_{\text{Ge-Ge}}(K)$, ${\cal S}^{\text{RMC}}_{\text{Ge-Se}}(K)$ and ${\cal S}^{\text{RMC}}_{\text{Se-Se}}(K)$ partial structure factors.…
Pulsed Laser Deposition allows to obtain W and W-Ta alloy coatings with different nanostructures, monitored by X-ray diffraction. The correlation between such structures and the elastic properties is investigated for amorphous-like, ultra-nano- and nano-crystalline coatings obtained by tuning the gas pressure during deposition, annealing temperature and Ta concentration. The full elastic characterization is achieved by surface Brillouin spectroscopy, interpreted by isotropic and anisotropic film models. Amorphous like coatings are obtained with He pressures of tens of Pa. In comparison with bu…
Amorphous metallic foams are prospective materials due to unique combination of their mechanical and energy-absorption properties. In the present work, atomistic dynamics simulations are performed under isobaric conditions with the pressure $p = 1.0$ atm in order to study how cooling with extremely high rates ($5\times10^{13}$--$5\times10^{14}$ K/s) affects the formation of pores in amorphous titanium nickelide. For equilibrium liquid phase, vaporization temperature $T_{b}$ and the equation of states in the form of $ρ(T)$ are determined. It is found that the porosity of this amorphous solid do…
Amorphous solids yield at a critical value of the strain (in strain controlled experiments); for larger strains the average stress can no longer increase - the system displays an elasto-plastic steady state. A long standing riddle in the materials community is what is the difference between the microscopic states of the material before and after yield. Explanations in the literature are material specific, but the universality of the phenomenon begs a universal answer. We argue here that there is no fundamental difference in the states of matter before and after yield, but the yield is a bona-f…
Phase-change materials (PCMs) are the subject of considerable interest because they have been recognized as potential active layers for next-generation non-volatile memory devices, known as Phase Change Random Access Memories (PRAMs). By analyzing First Principles Molecular Dynamics simulations we develop a new method for the enumeration of mechanical constraints in the amorphous phase and show that the phase diagram of the most popular system (Ge-Sb-Te) can be split into two compositional regions having a well-defined mechanical character: a Tellurium rich flexible phase, and a stressed rigid…
This investigation extends earlier studies of a shear-transformation-zone (STZ) theory of plastic deformation in amorphous solids. My main purpose here is to explore the possibility that the configurational degrees of freedom of such systems fall out of thermodynamic equilibrium with the heat bath during persistent mechanical deformation, and that the resulting state of configurational disorder may be characterized by an effective temperature. The further assumption that the population of STZ's equilibrates with the effective temperature allows the theory to be compared directly with experimen…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first relaxed near the glass transition temperature, and then rapidly cooled deep into the glass phase. It was found that glasses prepared at higher annealing temperatures are relocated to higher energy states and their average glass structure remains more disordered, as reflected in the shape of the pair correlation function. The results of mechanical testing demon…
Using molecular dynamics simulations, we investigate the effect of uniaxial elastostatic compression on the potential energy, structural relaxation, and mechanical properties of binary glasses. We consider the three-dimensional Kob-Andersen binary mixture, which was initially cooled from the liquid state to the glass phase with a slow rate at zero pressure. The glass was then loaded with a static stress at the annealing temperature during extended time intervals. It is found that the static stress below the yielding point induces large-scale plastic deformation and significant rejuvenation whe…
High entropy materials (HEMs) are of great interest for their mechanical, chemical and electronic properties. In this paper we analyse (TaNbHfTiZr)C, a carbide type of HEM, both in crystalline and amorphous phases, using density functional theory (DFT). We find that the relaxed lattice volume of the amorphous phase is larger, while its bulk modulus is lower, than that of its crystalline counterpart. Both phases are metallic with all the transition metals contributing similarly to the density of states (DOS) close to the Fermi level, with Ti and Nb giving the proportionally largest contribution…
Amorphous Co-rich microwires with excellent soft magnetic and mechanical properties produced by melt-extraction technique are emerging as a multifunctional material for a variety of applications ranging from ultrasensitive magnetic field sensors to structural health self-monitoring composites. There is a pressing need for enhancing these properties to make the microwires practical for integration into new technologies. Conventional heat treatments at temperature below crystallization may improve the magnetic softness of an as-quenched amorphous wire, but usually deteriorate the good mechanical…
Amorphous mixed titania-tantala coatings are key components of Bragg reflectors in the gravitational wave detectors (GWDs). Attaining the lowest possible values of optical absorption and mechanical losses in the coatings is of paramount importance for GWDs, and this requires a complex optimization of the coating deposition and post-deposition annealing. We present here a systematic investigation of the optical properties and internal friction of amorphous mixed titania-tantala coatings grown by ion beam sputtering. We consider coatings with six different cation mixing ratios and we study them …
Degradation of mechanical properties of zirconia polycrystals is hardly discussed in terms of solution-precipitation grain-boundary sliding due to experimental controversies over imaging of intergranular amorphous phases at high and room temperatures. Here, the authors applied the techniques of mechanical spectroscopy and transmission electron microscopy (TEM) to shed light on the amorphization of grain interfaces at high temperature where the interface-reaction determines the behaviour of fine-grained zirconia polycrystals. They present mechanical spectroscopy results, which yield evidences o…
Deformation-induced amorphous complexion transitions elevate strength and ductility
UCLouvain（瓦隆天主教大学）；Université Sorbonne Paris Nord（索邦巴黎北大学）；Chimie ParisTech, Institut de Recherche de Chimie Paris（巴黎化学学院，巴黎化学研究院）；Aix-Marseille Université（艾克斯-马赛大学）；NanoMegas SPRL（纳米兆斯有限公司）；WEL Research Institute（WEL研究所）
A Reactive Molecular Dynamics Study on the Mechanical Properties of a Recently Synthesized Amorphous Carbon Monolayer Converted into a Nanotube/Nanoscroll
University of Brasília（巴西利亚大学）；University of Campinas（坎皮纳斯大学）
