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Pengfei Guan

Publications and source records attributed to Pengfei Guan.

At least 19 recordsLinked to original sources
arXiv2026

Trillion-atom molecular dynamics simulations with ab initio accuracy

Material properties are fundamentally dictated by multiscale phenomena, which often reach mesoscale in size. The {\mu}m mesoscale is also the size which can be observed directly under an optical microscope, bridging the atomistic microscopic description with the continuous model macroscopic world. In this work, we report an unprecedented molecular dynamics (MD) simulation comprising 1.62 trillion atoms. Utilizing the neuroevolution potential (NEP) framework, we attained ab initio accuracy on China's New-generation Intelligent Supercomputer. Our implementation achieves a time-to-solution (s/step/atom) 100 times faster than previous state-of-the-art machine learning force field simulations, and 1,000 times faster than the Gordon Bell Prize-winning application from six years ago. Furthermore, we demonstrate an 86.9% weak scaling efficiency from a single GPGPU to 45,000 GPGPUs. These results redefine atomistic simulation boundaries, enabling direct mesoscopic modeling with quantum-level precision.

cond-mat.mtrl-sci↗
arXiv2025

Linking Thermal History to Shear Band Interaction and Macroscopic Ductility in Metallic Glasses

Shear band propagation and interaction are critical to the mechanical performance of metallic glasses and are strongly governed by thermal history, yet their microscopic mechanisms remain unclear. Here, using molecular dynamics simulations combined with a state-of-the-art annealing protocol, we systematically investigate these behaviors in a model metallic glass across effective quenching rates spanning six orders of magnitude. Through a double-notch model, we show that the normalized interaction distance relative to the single shear band width is significantly larger in slowly quenched samples than in rapidly quenched ones. Atomic-scale analysis reveals that rapidly quenched samples exhibit a high density of pre-existing soft regions, which trigger correlated shear transformation zones through local vortex fields, resulting in propagation path locking and weak inter-band coupling. In contrast, slowly quenched samples exhibit enhanced structural heterogeneity and a right-shifted activation energy spectrum, promoting a single large-scale vortex field ahead of the shear band front. This field facilitates long-range stress transmission and induces shear band deflection, convergence, and coalescence, a transition resembling a "shielding effect" in fracture mechanics, where vortex-mediated disturbances destabilize the advancing shear band front. Our findings establish a direct microscopic connection between glass stability and shear-band-mediated plasticity and suggest that regulating shear band interactions offers a promising route to enhance the room-temperature ductility of metallic glasses.

cond-mat.mtrl-sci↗
arXiv2025

Turing Pattern Engineering Enables Kinetically Ultrastable yet Ductile Metallic Glasses

Enhancing the kinetic stability of glasses often necessitates deepening thermodynamic stability, which typically compromises ductility due to increased structural rigidity. Decoupling these properties remains a critical challenge for functional applications. Here, we demonstrate that pattern engineering in metallic glasses (MGs) enables unprecedented kinetic ultrastability while retaining thermodynamic metastability and intrinsic plasticity. Through atomistic simulations guided by machine-learning interatomic potentials and replica-exchange molecular dynamics, we reveal that clustering oxygen contents, driven by reaction-diffusion-coupled pattern dynamics, act as localized pinning sites. These motifs drastically slow structural relaxation, yielding kinetic stability comparable to crystal-like ultrastable glasses while retaining an energetic as-cast state. Remarkably, the thermodynamically metastable state preserves heterogeneous atomic mobility, allowing strain delocalization under mechanical stress. By tailoring oxygen modulation via geometric patterning, we achieve an approximately 200 K increase in the onset temperature of the glass transition (Tonset) while maintaining fracture toughness akin to conventional MGs. This work establishes a paradigm of kinetic stabilization without thermodynamic compromise, offering a roadmap to additively manufacture bulk amorphous materials with combined hyperstability and plasticity.

cond-mat.mtrl-sci↗
arXiv2025

A special concavity property for positive Hessian quotient operators

We establish a special concavity property for positive Hessian quotient operators $\frac{\sigma_n(W)}{\sigma_{n-k}(W)}, \ 1\le k\le n-1$. As a consequence, we prove a Jacobi inequality for general symmetric tensor satisfying positive Hessian quotient equation on Riemannian manifolds.

math.AP↗
arXiv2025

Intrinsicality of second fundamentals of hypersurfaces in space form

We prove that the normalized second fundamental form $A$ of immersed $C^2$ hypersurface in a space form $(N^{n+1}, \bar g)$ is intrinsic provided $σ_{2k+1}(A)\neq 0$ for some $k\ge 1$. We also establish the intrinsicality of the normalized second fundamental form $A$ of $M^{n}=\partialΩ$ for domain $ Ω\subset N^{n+1}, \ n\ge 3$.

math.DG↗
arXiv2025

Mechanical Amorphization of Glass-Forming Systems Induced by Oscillatory Deformation: The Energy Absorption and Efficiency Control

The kinetic process of mechanical amorphization plays a central role in tailoring material properties. Therefore, a quantitative understanding of how this process depends on loading parameters is critical for optimizing mechanical amorphization and tuning material performance. In this study, we employ molecular dynamics simulations to investigate oscillatory deformation-induced amorphization in three glass-forming intermetallic systems, addressing two unresolved challenges: (1) the relationship between amorphization efficiency and mechanical loading, and (2) energy absorption dynamics during crystal-to-amorphous (CTA) transitions. Our results demonstrate a decoupling between amorphization efficiency--governed by work rate and described by an effective temperature model--and energy absorption, which adheres to the Herschel-Bulkley constitutive relation. Crucially, the melting enthalpy emerges as a key determinant of the energy barrier, establishing a thermodynamic analogy between mechanical amorphization and thermally induced melting. This relationship provides a universally applicable metric to quantify amorphization kinetics. By unifying material properties and loading conditions, this work establishes a predictive framework for controlling amorphization processes. These findings advance the fundamental understanding of deformation-driven phase transitions and offer practical guidelines for designing materials with tailored properties for ultrafast fabrication, ball milling, and advanced mechanical processing techniques.

cond-mat.mtrl-sci↗
arXiv2023

Efficient and accurate simulation of vitrification in multi-component metallic liquids with neural-network potentials

Constructing accurate interatomic potential and overcoming the exponential growth of structural equilibration time are challenges to the atomistic investigations of the composition-dependent structure and dynamics during the vitrification process of deeply supercooled multi-component metallic liquids. In this work, we describe a state-of-the-art strategy to address these challenges simultaneously. In the case of the representative Zr-Cu-Al system, in combination with a general algorithm for generating the neural-network potentials (NNP) of multi-component metallic glasses effectively and accurately, we propose a highly efficient atom-swapping hybrid Monte Carlo (SHMC) algorithm for accelerating the thermodynamic equilibration of deeply supercooled liquids. Extensive calculations demonstrate that the newly developed NNP faithfully reproduces the phase stabilities and structural characteristics obtained from the ab initio calculations and experiments. In the combined NNP-SHMC algorithm, the structure equilibration time in the deeply supercooled temperatures is accelerated by at least five orders of magnitudes, and the quenched glassy samples exhibit comparable stability to those prepared in the laboratory. Our results pave the way for the next-generation studies of the vitrification process and, thereby the composition-dependent glass-forming ability and physical properties of multi-component metallic glasses.

cond-mat.mtrl-sci↗
arXiv2022

Influence of oscillatory shear on nucleation in metallic glasses: a molecular dynamics study

The process of crystal nucleation can be accelerated or retarded by ultrasonic vibration, which is particularly attractive for the addictive manufacture and thermoplastic forming of metallic glasses, however, the effect and mechanism of oscillatory loading on the nucleation process are still elusive. By using molecular dynamics simulation, the changes in the time-temperature-transformation (TTT) curve under oscillatory external loading are systematically investigated in two typical binary alloys. A glass forming ability dependent response to the external loading is found, and the shortest incubation time is insensitive to the external loading, while the corresponding temperature can be significantly shifted. Within the framework of classical nucleation theory, a fitting formula is proposed to describe the simulation data quantitatively. In contrast to stationary shear, the elastic stress, rather than the strain rate, is the key parameter to control the evolution of TTT curve under oscillatory loading. Furthermore, the model shows that oscillatory loading can decouple the mobility and nucleation in the deeply supercooled liquid, hence the formation ability can be enhanced while the nucleation is suppressed, which is particularly helpful for the forming and manufacturing of metallic glasses.

cond-mat.mtrl-sci↗
arXiv2022

Atomic Origin of Annealing Embrittlement in Metallic Glasses

An atomistic understanding of annealing embrittlement is a longstanding issue for metallic glasses, which is still lacking due to the insurmountable gap between the thermal history of atomic models and laboratory-made samples. Here, based on a thermal-cycling annealing method that can vary the effective quenching rate over ten orders of magnitude, we perform an atomistic study of the ductile-brittle transition in a ternary model metallic glass, which can be keyed to the annealing embrittlement in bulk metallic glasses. We reveal that thermal annealing can effectively obliterate thermally active-able "defects", which are abundant in the hyper-quenched and ductile glass but gives rise to strain-created shear events in the well-annealed and brittle glass. While the activation of the strain-created events eventually causes single shear banding, other local structural disruptions can be "healed" by the same type of events upon stress reversal, thereby hindering shear band broadening or multiplication, and resulting in annealing embrittlement.

cond-mat.mtrl-sci↗
arXiv2021

A fully-nonlinear flow and quermassintegral inequalities in the sphere

This expository paper presents the current knowledge of particular fully nonlinear curvature flows with local forcing term, so-called locally constrained curvature flows. We focus on the spherical ambient space. The flows are designed to preserve a quermassintegral and to de-/increase the other quermassintegrals. The convergence of this flow to a round sphere would settle the full set of quermassintegral inequalities for convex domains of the sphere, but a full proof is still missing. Here we collect what is known and hope to attract wide attention to this interesting problem.

math.AP↗
arXiv2021

Atomic nonaffinity as a predictor of plasticity in amorphous solids

Structural heterogeneity of amorphous solids present difficult challenges that stymie the prediction of plastic events, which are intimately connected to their mechanical behavior. Based on a perturbation analysis of the potential energy landscape, we derive the atomic nonaffinity as an indicator with intrinsic orientation, which quantifies the contribution of an individual atom to the total nonaffine modulus of the system. We find that the atomic nonaffinity can efficiently characterize the locations of the shear transformation zones, with a predicative capacity comparable to the best indicators. More importantly, the atomic nonaffinity, combining the sign of third order derivative of energy with respect to coordinates, reveals an intrinsic softest shear orientation. By analyzing the angle between this orientation and the shear loading direction, it is possible to predict the protocol-dependent response of plastic events. Employing the new method, the distribution of orientations of shear transformation zones in a model two-dimensional amorphous solids can be measured. The resulting plastic events can be understood from a simple model of independent plastic events occurring at variously oriented shear transformation zones. These results shed light on the characterization and prediction of the mechanical response of amorphous solids.

cond-mat.mtrl-sci↗
arXiv2020

Atomistic Modelling of Thermal-Cycling Rejuvenation in Metallic Glasses

Cycling of a metallic glass between ambient and cryogenic temperatures can induce higher-energy states characteristic of glass formation on faster cooling. This rejuvenation, unexpected because it occurs at small macroscopic strains and well below the temperatures of thermally induced structural change, is important, for example, in improving plasticity. Molecular-dynamics simulations elucidate the mechanisms by which thermal cycling can induce relaxation (reaching lower energy) as well as rejuvenation. Thermal cycling, over tens of cycles, drives local atomic rearrangements progressively erasing the initial glass structure. This arises mainly from the heating stage in each thermal cycle, linked to the intrinsic structural heterogeneity in metallic glasses. Although, in particular, the timescales in MD simulations are shorter than in physical experiments, the present simulations reproduce many physically observed effects, suggesting that they may be useful in optimizing thermal cycling for tuning the properties of metallic glasses and glasses in general.

cond-mat.dis-nn↗
arXiv2020

Soft mode parameter as an indicator for the activation energy spectra in metallic glass

The activation energy (E_A) spectra of potential energy landscape (PEL) provides a convenient perspective for interpreting complex phenomena in amorphous materials; however, the link between the E_A spectra and other physical properties in metallic glasses is still mysterious. By systematically probing the E_A spectra for numerous metallic glass samples with distinct local geometric ordering, which correspond to broad processing histories, it is found that the shear modulus of the samples are strongly correlated with the arithmetic mean of the E_A spectra rather than with the local geometrical ordering. Furthermore, we studied the correlation of the obtained E_A spectra and various well-established physical parameters. The outcome of our research clearly demonstrates that the soft mode parameter Ψ and the E_A spectrum are correlated; therefore, it could be a good indicator of metallic glass properties and sheds important light on the structure-property relationship in metallic glass through the medium of PEL.

cond-mat.mtrl-sci↗
arXiv2020

Revealing Rejuvenated Disorder States towards Crystallization in a Supercooled Metallic Glass-Forming Liquid

We report a metadynamics simulation study of crystallization in a deep undercooled metallic glass-forming liquid by developing appropriate collective variables. Through a combined analysis of free energy surface (FES) and atomic-level behaviors, a picture of an abnormal-endothermic crystallization process is revealed: rejuvenated disorder states with less local fivefold-symmetry and fast dynamics form firstly by changing the local chemical order around Cu atoms, which then act as the precursor for the nucleation of well-ordered crystallites. This process reflects a complex energy landscape with well-separated glassy and crystal basins, giving rise to the direct evidence of intrinsic frustration against crystallization in deep undercooled metallic glass forming liquids. Moreover, the rejuvenated disorder states with distinct physical behaviors offer great opportunities to tailor the performances of metallic glass by controlling the thermal history of a metallic melt.

cond-mat.dis-nn↗
arXiv2019

Elastic avalanches reveal marginal behaviour in amorphous solids

Mechanical deformation of amorphous solids can be described as consisting of an elastic part in which the stress increases linearly with strain, up to a yield point at which the solid either fractures or starts deforming plastically. It is well established, however, that the apparent linearity of stress with strain is actually a proxy for a much more complex behavior, with a microscopic plasticity that is reflected in diverging nonlinear elastic coefficients. Very generally, the complex structure of the energy landscape is expected to induce a singular response to small perturbations. In the athermal quasistatic regime, this response manifests itself in the form of a scale free plastic activity. The distribution of the corresponding avalanches should reflect, according to theoretical mean field calculations (Franz and Spigler, Phys. Rev. E., 2017, 95, 022139), the geometry of phase space in the vicinity of a typical local minimum. In this work, we characterize this distribution for simple models of glass forming systems, and we find that its scaling is compatible with the mean field predictions for systems above the jamming transition. These systems exhibit marginal stability, and scaling relations that hold in the stationary state are examined and confirmed in the elastic regime. By studying the respective influence of system size and age, we suggest that marginal stability is systematic in the thermodynamic limit.

cond-mat.dis-nn↗
arXiv2019

A class of curvature type equations

In this paper, we study the solvability of a general class of fully nonlinear curvature equations, which can be viewed as generalizations of the equations for Christoffel-Minkowski problem in convex geometry. We will also study the Dirichlet problem of the corresponding degenerate equations as an extension of the equations studied by Krylov.

math.AP↗
arXiv2019

Sound attenuation in stable glasses

Understanding the difference between universal low-temperature properties of amorphous and crystalline solids requires an explanation of the stronger damping of long-wavelength phonons in amorphous solids. A longstanding sound attenuation scenario, resulting from a combination of experiments, theories, and simulations, leads to a quartic scaling of sound attenuation with the wavevector, which is commonly attributed to Rayleigh scattering of the sound. Modern computer simulations offer conflicting conclusions regarding the validity of this picture. We simulate glasses with an unprecedentedly broad range of stabilities to perform the first microscopic analysis of sound damping in model glass formers across a range of experimentally relevant preparation protocols. We present a convincing evidence that quartic scaling is recovered for small wavevectors irrespective of the glass's stability. With increasing stability, the wavevector where the quartic scaling begins increases by approximately a factor of three and the sound attenuation decreases by over an order of magnitude. Our results uncover an intimate connection between glass stability and sound damping.

cond-mat.soft↗