arXiv subjects

Chunguang Tang

Publications and source records attributed to Chunguang Tang.

10 recordsLinked to original sources

arXiv2026

Local Structural Signatures of Shear Bands in Metallic Glasses via Electron Nanodiffraction

Structural changes in a glass due to deformation are subtle and difficult to quantify using conventional imaging and diffraction techniques. Additionally, transmission electron microscopy (TEM) sample preparation using energetic ions often causes structural modifications that are challenging to detect in disordered materials. By preparing inverted cross-sectional transmission electron microscopy lamellae of shear bands formed during bending, and employing cryogenic ion polishing to minimize preparation artefacts, we preserve the intrinsic atomic structure. Using sensitive, new parameters derived from electron nano-diffraction, we directly probe the local nano-scale structure in the plastic zone beneath surface shear steps in metallic glasses. Mapping of local centrosymmetry and strain reveals nanoscale, stripe-like regions oriented at 45 degree to the applied strain where strain has localized. These regions exhibit a high density of local atomic structures that have transformed to configurations with reduced centrosymmetry and increased magnitudes of shear and normal strain. Our results demonstrate that plastic deformation in metallic glasses arises from coordinated nanoscale structural transformations, providing direct experimental insight into a long-standing problem.

cond-mat.mtrl-sci↗

arXiv2023

Critical dehydrogenation steps of perhydro-N-ethylcarbazole on Ru(0001) surface

Understanding of the critical atomistic steps during the dehydrogenation process of liquid organic hydrogen carriers (LOHCs) is important to the design of cost-efficient, high-performance LOHC catalysts. Based on the density functional theory (DFT) we studied the thermodynamics and kinetics of the complete dehydrogenation path of perhydro-N-ethylcarbazole (12H-NEC) on Ru(0001) surface, involving the adsorption of 12H-NEC, the discharge of H ions onto Ru surface, and the desorption of H2 and hydrogen-lean NEC. It was found that the bonding of nH-NEC is significantly strengthened for n $\le$ 4 because of the flat aromatic ring. Although the whole dehydrogenation process is endothermic, the release of H from nH-NEC, with H adsorbed onto the Ru surface, was found to be exothermic. The desorption of flat, hydrogen-lean NEC, which costs ~255 kJ/mol, was identified as the most energy demanding step. In addition, the effect of surface morphology on adsorption was studied based on an amorphous surface model. Overall, the results imply more efficient dehydrogenation could be achieved from relatively weak bonding of NEC to catalysts, either through engineering catalyst surface (such as surface defects or smaller catalyst particles) or different catalyst materials. Our calculations also revealed possible dealkylation at elevated temperatures.

cond-mat.mtrl-sci↗

arXiv2023

Natural liquid organic hydrogen carrier with low dehydrogenation energy: A first principles study

Liquid organic hydrogen carriers (LOHCs) represent a promising approach for hydrogen storage due to their favorable properties including stability and compatibility with the existing infrastructure. However, fossil-based LOHC molecules are not green or sustainable. Here we examined the possibility of using norbelladine and trisphaeridine, two typical structures of Amaryllidaceae alkaloids, as the LOHCs from the sustainable and renewable sources of natural products. Our first principles thermodynamics calculations reveal low reversibility for the reaction of norbelladine to/from perhydro-norbelladine because of the existence of stabler isomers of perhydro-norbelladine. On the other hand, trisphaeridine is found promising due to its high hydrogen storage capacity ($\sim$5.9 wt\%) and favorable energetics. Dehydrogenation of perhydro-trisphaeridine has an average standard enthalpy change of $\sim$54 KJ/mol-H$_2$, similar to that of perhydro-\textit{N}-ethylcarbazole, a typical LOHC known for its low dehydrogenation enthalpy. This work is a first exploration of Amaryllidaceae alkaloids for hydrogen storage and the results demonstrate, more generally, the potential of bio-based molecules as a new sustainable resource for future large-scale hydrogen storage.

physics.chem-ph↗

arXiv2023

Is hydrogen diffusion in amorphous metals non-Arrhenian?

Hydrogen diffusion is critical to the performance of metals for hydrogen storage as well as other important applications. As compared to its crystalline counterpart which follows the Arrhenius relation, hydrogen diffusion in amorphous metals sometimes are experimentally found to be non-Arrhenian. In this work we studied the diffusion of hydrogen in amorphous Pd-H and Zr-Cu-H alloys based on molecular dynamics simulations. Our simulations confirm Arrhenian diffusion behaviour for hydrogen in amorphous alloys, in contrast to previous theoretical studies which predict non-Arrhenian behaviour. We show that the simulated non-Arrhenian diffusion based on molecular dynamics could result from a systematic error related to too short simulation time. We also discussed the experimental non-Arrhenian behaviour of hydrogen diffusion within the framework of quantum tunneling and amorphous-amorphous phase transformations.

cond-mat.mtrl-sci↗

arXiv2023

Zr-Co-Al bulk metallic glass composites containing B2 ZrCo via rapid quenching and annealing

As a promising remedy for overcoming the limited ductility and work softening of bulk metallic glasses (BMGs), BMG composites incorporating a B2 crystalline phase have attracted considerable attention. Here, we explore the formation of Zr-Co-Al BMG composites by quenching alloys Zr$_{55}$Co$_{31}$Al$_{14}$, Zr$_{54.5}$Co$_{33.5}$Al$_{12}$, Zr$_{53.5}$Co$_{36.5}$Al$_{10}$, Zr$_{52.5}$Co$_{37.5}$Al$_{10}$, and Zr$_{43}$Co$_{43}$Al$_{14}$. We found the first alloy fully amorphous whereas the fifth was fully crystallized upon quenching. The other three were quenched to generate composite structures, with a higher fraction of B2 ZrCo phase with increasing Co/Zr ratio and decreasing Al content. For comparison, the formation of B2 ZrCo in annealed Zr$_{55}$Co$_{31}$Al$_{14}$ was also studied. For both approaches the influence of crystalline phases on hardness was examined.

cond-mat.mtrl-sci↗

arXiv2019

Atomistic origin of stress overshoots and serrations in a CuZr metallic glass

In this work we use molecular dynamics simulations to study the stress overshoots of metallic glass Cu$_{50}$Zr$_{50}$ in three scenarios (unloading-reloading, slide-stop-slide, and stress serrations) that are associated with shear band relaxation. We found that, after the elastic recovery effect is factored out, atomic volume in the shear band barely changes during compressive relaxation but decreases during tensile relaxation, while local fivefold symmetry increases consistently for both cases. We propose that the atomistic mechanism for the related stress overshoots is due to the relaxation of structural symmetry, instead of free volume, in the shear band. Upon unloading, a propagating shear band continues for some time before arrested, which results in a stress undershoot and could contribute to material fatigue under cyclic elastic loads. We did not directly observe stress serrations via molecular dynamics simulations due to the very high simulated strain rates. While athermal quasistatic simulations produce serrated flow stress, we note that such serrations result from global avalanches of shear events rather than the relaxation of the shear band.

cond-mat.mtrl-sci↗

arXiv2019

Formation and dilatation of shear bands in a Cu-Zr metallic glass: A free volume perspective

We study the tensile deformation behaviour of metallic glass Cu$_{50}$Zr$_{50}$ as a function of quenching rate using molecular dynamics simulations. The atomic scale shearing is found to be independent on atomic free volume, and the macroscopic correlation between the yield strength and the density (or average free volume) is a coincidence that the samples with large free volume also have a low density of shear-resistant local five-fold symmetry. In the relatively slowly quenched ($\leq 10^{10}$ K/s) samples, shear bands have a dilatation about 0.5\%, which compares well with recent experiment results. In contrast, although more active local shearing occurs in the rapidly quenched samples, shear bands are not observed. This is because the strain energy disperses into local atomic shearing at the macroscopically elastic stage and, hence, is not sufficient for shear band activation, resulting in homogeneous deformation and appreciable plasticity.

cond-mat.mtrl-sci↗

arXiv2019

Chemical Ordering and Crystal Nucleation at the Liquid Surface: A Comparison of $\rm{Cu}_{50}\rm{Zr}_{50}$ and $\rm{Ni}_{50}\rm{Al}_{50}$ Alloys

We study the influence of the liquid-vapor surface on the crystallization kinetics of supercooled metal alloys. While a good glass former, $\rm{Cu}_{50}\rm{Zr}_{50}$, shows no evidence of surface enhancement of crystallization, $\rm{Ni}_{50}\rm{Al}_{50}$ exhibits an increased rate of crystallization due to heterogeneous nucleation at the free liquid surface. The difference in the compositional fluctuations at the interface is proposed as the explanation of the distinction between the two alloys. Specifically, we observe compositional ordering at the surface of $\rm{Ni}_{50}\rm{Al}_{50}$ while the $\rm{Cu}_{50}\rm{Zr}_{50}$ alloy only exhibits a diffuse adsorption of the Cu at the interface. We argue that the general difference in composition susceptibilities at planar surfaces represents an important factor in understanding the difference in the glass forming ability of the two alloys.

cond-mat.mtrl-sci↗

arXiv2019

Temperature rise in shear bands in a simulated metallic glass

Temperature rise ($ΔT$) associated with shear-banding of metallic glasses is of great importance for their performance. However, experimental measurement of $ΔT$ is difficult due to temporal and spatial localization of shear bands and, as a result, our understanding of the mechanism of $ΔT$ is limited. Here, based on molecular dynamics simulations we observe a spectrum of $ΔT$, which depends on both sample size and strain rate, in the shear bands of CuZr metallic glass under tension. More importantly, we find that the maximum sliding velocity of the shear bands correlates linearly with the corresponding $ΔT$, ranging from $\sim$25 K up to near the melting point for the samples studied. Taking heat diffusion into account, we expect $ΔT$ to be lower than 25 K for the lower end of sliding velocity. At high temperature, shear band bifurcation and/or multiplication can occur as a negative feedback mechanism that prevents temperature rising well above the melting point.

cond-mat.mtrl-sci↗

arXiv2019

Composition Susceptibility and the Role of One, Two and Three Body Interactions in Glass Forming Alloys: Cu$_{50}$Zr$_{50}$ vs Ni$_{50}$Al$_{50}$

In this paper we compare the composition fluctuations and interaction potentials of a good metallic glass former, Cu$_{50}$Zr$_{50}$, and a poor glass former, Ni$_{50}$Al$_{50}$. The Bhatia-Thornton correlations functions are calculated. Inspired by the observation of chemical ordering at the NiAl surface, we derive a new property, R$_{cn}$( q ), corresponding to linear susceptibility of concentration to a perturbation in density. We present a direct comparison of the potentials for the two model alloys, using a 2nd order density expansion, establish that the one body energy plays a crucial role in stabilizing the crystal relative to the liquid in both alloys but that the three body contribution to the heat of fusion is significantly larger in NiAl that CuZr.

cond-mat.mtrl-sci↗