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Xiaoxiang Yu

Publications and source records attributed to Xiaoxiang Yu.

At least 19 recordsLinked to original sources
arXiv2026

Partial Petrial Polynomials of Bouquets

Gross, Mansour, and Tucker [European J. Combin., 95 (2021): 103329] introduced the \emph{partial Petrial polynomial} of a ribbon graph $G$, denoted by $^{\partial}{\varepsilon^{\times}_G}(z)$. For a prime bouquet $B_n$, Yan and Li [Discrete Appl. Math., 375 (2025): 281-289] determined $^{\partial}{\varepsilon^{\times}_{B_n}}(z)$ when the intersection graph $I(B_n)$ is either the complete graph or a path, and provided an equivalent condition under which the lowest degree of the nonzero coefficient in $^{\partial}{\varepsilon^{\times}_{B_n}}(z)$ is $1$. In this paper, we determine $^{\partial}{\varepsilon^{\times}_{B_n}}(z)$ when the intersection graph is a cycle. Moreover, we present a complete characterization of the prime bouquets whose lowest nonzero term in $^{\partial}{\varepsilon^{\times}_{B_n}}(z)$ is of degree $2$ and determine the partial Petrial polynomial for the prime bouquets. As corollaries, we determine $^{\partial}{\varepsilon^{\times}_{B_n}}(z)$ when $I(B_n)$ is the complete bipartite and tripartite graph.

math.CO↗
arXiv2026

Partial Petrial Polynomials of Ribbon Graphs

Gross, Mansour, and Tucker [European J. Combin., 95 (2021): 103329] introduced the \emph{partial Petrial polynomial} of a ribbon graph $G$, denoted by $^{\partial}{\varepsilon^{\times}_{G}}(z)$. Beck and Mellor proved, in both orientable and non-orientable cases respectively, that the Euler genus of a bouquet equals the rank of a certain matrix over $\mathbb{GF}(2)$. In this paper, we first generalize Beck and Mellor's results from bouquets to all ribbon graphs. Secondly, we give an equivalent representation of the partial Petrial polynomial for all ribbon graphs. Specifically, the partial Petrial polynomial of a ribbon graph $G$ with $n$ vertices is equal to the sum of this polynomial for $2^{n-1}$ distinct bouquets. Moreover, we give the definition of a modified partial Petrial polynomial by assigning coefficients $+1$ or $-1$ to the terms in the partial Petrial polynomial such that the resulting polynomial satisfies the four-term relation for graphs. Finally, we generalize the modified partial Petrial polynomial from bouquets to all signed simple graphs and prove that this polynomial is $4$-invariant, which provides an answer to the problem posed by Lando [J.~Combin.~Theory Ser.~B,~80~(1) (2000): 104-121]: Which of the known graph invariants are $4$-invariants?

math.CO↗
arXiv2025

Picosecond-scale Heterogeneous Melting of Metals at Extreme Non-equilibrium States

Extreme electron-ion non-equilibrium states, generated by ultrafast laser excitation, lead to melting processes that are fundamentally different from those under conventional thermal equilibrium and remain not fully understood. Through neural network-enhanced multiscale simulations of tungsten and gold nanofilms, we identify electronic pressure relaxation as critical to heterogeneous phase transformations. This nonthermal expansion generates a density decrease that enable surface-initiated melting far below equilibrium melting temperatures, creating electronic pressure-driven solid-liquid interface propagation at a high speed of 2500 m/s -- tenfold faster than that of thermal heterogeneous melting mechanisms. Simulated time-resolved X-ray diffraction signatures distinguish this nonthermal expansion from thermal expansion dynamics driven by thermoelastic stress. These results establish hot-electron-mediated lattice destabilization as a universal pathway for laser-induced structural transformations, providing new insights for interpreting time-resolved experiments and controlling laser-matter interactions.

physics.comp-ph↗
arXiv2024

A note on the Nearly Dispersability of Odd Toroidal Grids

The \emph{matching book thickness} $mbt(G)$ of $G$ is the minimum integer $m$ such that an $m$-page matching book embedding exists. A graph $G$ is called \emph{dispersable} if $mbt(G)=\Delta(G)$, \emph{nearly dispersable} if $mbt(G)=\Delta(G)+1$. Recently, the authors determined the nearly dispersability of odd toroidal grids $T_{s,t}$. In this note, we further present a brief proof for this result.

math.CO↗
arXiv2024

On the dispersability of graph bundles over cycles

In this paper, the dispersability of the Cartesian graph bundle over two cycles is completely solved. We show the Cartesian graph bundle $G$ over two cycles is dispersable if $G$ is bipartite; otherwise, $G$ is nearly dispersable.

math.CO↗
arXiv2023

Thermal conductivity of MgO in giant planetary interior conditions predicted by deep potential

Thermal conductivity $\kappa$ of MgO plays a fundamental role in understanding the thermal evolution and mantle convection in the interior of terrestrial planets. However, previous theoretical calculations deviate from each other and the $\kappa$ of high-pressure B2 phase remains undetermined. Here, by combining molecular dynamics and deep potential trained with first-principles data, we systematically investigate the $\kappa$ of MgO from ambient state to the core-mantle boundary (CMB) of super-Earth with $5M_{\oplus}$. We point out the significance of 4-phonon scatterings and modify the conventional thermal conductivity model of MgO by considering the density-dependent proportion of 3-phonon and 4-phonon scatterings. The $\kappa$ profiles of MgO in Earth and super-Earth are further estimated. For super-Earth, we predict a significant reduction of $\kappa$ at the B1-B2 phase transition area near the CMB. This work provides new insights into thermal transport under extreme conditions and an improved thermal model for terrestrial planets.

astro-ph.EP↗
arXiv2023

Theoretical evidence of H-He demixing under Jupiter and Saturn conditions

The immiscibility of hydrogen-helium mixture under the temperature and pressure conditions of planetary interiors is crucial for understanding the structures of gas giant planets (e.g., Jupiter and Saturn). While the experimental probe at such extreme conditions is challenging, theoretical simulation is heavily relied in an effort to unravel the mixing behavior of hydrogen and helium. Here we develop a method via a machine learning accelerated molecular dynamics simulation to quantify the physical separation of hydrogen and helium under the conditions of planetary interiors. The immiscibility line achieved with the developed method yields substantially higher demixing temperatures at pressure above 1.5 Mbar than earlier theoretical data, but matches better to the experimental estimate. Our results suggest a possibility that H-He demixing takes place in a large fraction of the interior radii of Jupiter and Saturn, i.e., 27.5% in Jupiter and 48.3% in Saturn. This indication of an H-He immiscible layer hints at the formation of helium rain and offers a potential explanation for the decrease of helium in the atmospheres of Jupiter and Saturn.

physics.comp-ph↗
arXiv2023

Anomalous thermal transport across the superionic transition in ice

Superionic ices with highly mobile protons within the stable oxygen sub-lattice occupy an important proportion of the phase diagram of ice and widely exist in the interior of icy giants and throughout the universe. Understanding the thermal transport in superionic ice is vital for the thermal evolution of icy planets. However, it is highly challenging due to the extreme thermodynamic conditions and dynamical nature of protons, beyond the capability of the traditional lattice dynamics and empirical potential molecular dynamics approaches. In this work, by utilizing the deep potential molecular dynamics approach, we investigate the thermal conductivity of ice-VII and superionic ice-VII" along the isobar of $p = 30\ \rm{GPa}$. A non-monotonic trend of thermal conductivity with elevated temperature is observed. Through heat flux decomposition and trajectory-based spectra analysis, we show that the thermally-activated proton diffusion in ice-VII and superionic ice-VII" contribute significantly to heat convection, while the broadening in vibrational energy peaks and significant softening of transverse acoustic branches lead to a reduction in heat conduction. The competition between proton diffusion and phonon scattering results in anomalous thermal transport across the superionic transition in ice. This work unravels the important role of proton diffusion in the thermal transport of high-pressure ice. Our approach provides new insights into modeling the thermal transport and atomistic dynamics in superionic materials.

physics.comp-ph↗
arXiv2023

Full-scale ab initio simulations of laser-driven atomistic dynamics

The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium states, making it extremely difficult and interesting for both experimental measurements and theoretical methods. With the inclusion of laser-excited states, we extended ab initio method into the direct simulations of whole laser-driven microscopic dynamics from solid to liquid. We constructed the framework of combining the electron-temperaturedependent deep neural network potential energy surface with hybrid atomistic-continuum approach, controlling non-adiabatic energy exchange and atomistic dynamics, which enables consistent interpretation of experimental data. By large scale ab inito simulations, we demonstrate that the nonthermal effects introduced by hot electrons play a dominant role in modulating the lattice dynamics, thermodynamic pathway, and structural transformation. We highlight that the present work provides a path to realistic computational studies of laser-driven processes, thus bridging the gap between experiments and simulations.

physics.comp-ph↗
arXiv2022

Three-step Formation of Diamonds in Shock-compressed Hydrocarbons: Decomposition, Species Separation, and Nucleation

The accumulation and circulation of carbon-hydrogen dictate the chemical evolution of ice giant planets. Species separation and diamond precipitation have been reported in carbon-hydrogen systems, verified by static and shock-compression experiments. Nevertheless, the dynamic formation processes for the above-mentioned phenomena are still insufficiently understood. Here, combing deep learning model, we demonstrate that diamonds form through a three-step process involving decomposition, species separation and nucleation procedures. Under shock condition of 125 GPa and 4590 K, hydrocarbons are decomposed to give hydrogen and low-molecular-weight alkanes (CH4 and C2H6), which escape from the carbon chains resulting in C/H species separation. The remaining carbon atoms without C-H bonds accumulate and nucleate to form diamond crystals. The process of diamond growth is found to associated with a critical nucleus size where dynamic energy barrier plays a key role. These dynamic processes for diamonds formation are insightful in establishing the model for ice giant planet evolution.

astro-ph.EP↗
arXiv2022

Towards Large-Scale and Spatio-temporally Resolved Diagnosis of Electronic Density of States by Deep Learning

Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model the dramatic change of both electronic structures and ion dynamics during such dynamic processes, the traditional method faces difficulties. Here, we demonstrate the ability of deep neural network (DNN) to capture the atomic local-environment dependence of electronic density of states (DOS) for both multicomponent system under exoplanet thermodynamic condition and nonequilibrium system during super-heated melting process. Large scale and time-resolved diagnosis of DOS can be efficiently achieved within the accuracy of ab initio method. Moreover, the atomic contribution to DOS given by DNN model accurately reveals the information of local neighborhood for selected atom, thus can serve as robust order parameters to identify different phases and intermediate local structures, strongly highlights the efficacy of this DNN model in studying dynamic processes.

physics.comp-ph↗
arXiv2020

Reduction of interfacial thermal resistance of overlapped graphene by bonding carbon chains

Exploring the mechanism of interfacial thermal transport and reducing the interfacial thermal resistance is of great importance for thermal management and modulation. Herein, the interfacial thermal resistance between overlapped graphene nanoribbons is largely reduced by adding bonded carbon chains by performing molecular dynamics simulations. And the analytical model (cross-interface model, CIM) is utilized to analyze and explain the two-dimensional thermal transport mechanism at cross-interface. An order of magnitude reduction in interfacial thermal resistance is found as the graphene nanoribbons are bonded by just one carbon chain. Interestingly, the decreasing rate of interfacial thermal resistance slows down gradually with the increasing of the number of carbon chains, which can be explained by the proposed theoretical relationship based on CIM. Moreover, by the comparison of CIM and traditional simplified model, the accuracy of CIM is verified and demonstrated in overlapped graphene nanoribbons. This work provides a new way to improve the interfacial thermal transport and reveal the essential mechanism for low-dimensional materials applied in thermal management.

cond-mat.mes-hall↗
arXiv2020

Electric-field-induced modulation of thermal conductivity in poly(vinylidene fluoride)

Phonon engineering focuses on heat transport modulation on atomic-scale. Different from reported methods, it is shown that electric field can also modulate heat transport in ferroelectric polymers, poly(vinylidene fluoride), by both simulation and measurement. Interestingly, thermal conductivities of poly(vinylidene fluoride) array can be enhanced by a factor of 3.25 along the polarization direction by simulation. The semi-crystalline poly(vinylidene fluoride) film can be also enhanced by a factor of 1.5 which is found by both simulation and measurement. The morphology and phonon property analysis reveal that the enhancement arises from the higher inter-chain lattice order, stronger inter-chain interaction, higher phonon group velocity and suppressed phonon scattering. This study offers a new modulation strategy with quick response and without fillers.

cond-mat.mes-hall↗
arXiv2019

Cross interface model for the thermal transport across interface between overlapped boron nitride nanoribbons

The application of low-dimensional materials for heat dissipation requires a comprehensive understanding of the thermal transport at the cross interface, which widely exists in various composite materials and electronic devices. In this work, we proposed an analytical model, named as cross interface model (CIM), to accurately reveal the essential mechanism of the two-dimensional thermal transport at the cross interface. The applicability of CIM is validated through the comparison of the analytical results with molecular dynamics simulations for a typical cross interface of two overlapped boron nitride nanoribbons. Besides, it is figured out that the factor ({\eta}) has important influence on the thermal transport besides the thermal resistance inside and between the materials, which is found to be determined by two dimensionless parameters from its expression. Our investigations deepen the understanding of the thermal transport at the cross interface and also facilitate to guide the applications of low-dimensional materials in thermal management.

cond-mat.mes-hall↗
arXiv2019

Thermal conductivity of molybdenum disulfide nanotube from molecular dynamics simulations

Single layer molybdenum disulfide (SLMoS2), a semiconductor possesses intrinsic bandgap and high electron mobility, has attracted great attention due to its unique electronic, optical, mechanical and thermal properties. Although thermal conductivity of SLMoS2 has been widely investigated recently, less studies focus on molybdenum disulfide nanotube (MoS2NT). Here, the comprehensive temperature, size and strain effect on thermal conductivity of MoS2NT are investigated. A chirality-dependent strain effect is identified in thermal conductivity of zigzag nanotube, in which the phonon group velocity can be significantly reduced by strain. Besides, results show that thermal conductivity has a ~T-1 and a ~L\b{eta} relation with temperature from 200 to 400 K and length from 10 to 320 nm, respectively. This work not only provides feasible strategies to modulate the thermal conductivity of MoS2NT, but also offers useful insights into the fundamental mechanisms that govern the thermal conductivity, which can be used for the thermal management of low dimensional materials in optical, electronic and thermoelectrical devices. Introduction.

cond-mat.mes-hall↗
arXiv2019

Ultralow Thermal Conductance of the van der Waals Interface between Organic Nanoribbons

Understanding thermal transport through nanoscale van der Waals interfaces is vital for addressing thermal management challenges in nanoelectronic devices. In this work, the interfacial thermal conductance (GCA) between copper phthalocyanine (CuPc) nanoribbons is reported to be on the order of 10^5 Wm-2K-1 at 300 K, which is over two orders of magnitude lower than the value predicted by molecular dynamics (MD) simulations for a perfectly smooth interface between two parallelly aligned CuPc nanoribbons. Further MD simulations and contact mechanics analysis reveal that surface roughness can significantly reduce the adhesion energy and effective contact area between CuPc nanoribbons, and thus result in an ultralow GCA. In addition, the adhesion energy at the interface also depends on the stacking configuration of two CuPc nanoribbons, which may also contribute to the observed ultralow GCA.

physics.app-ph↗
arXiv2018

Superior thermal conductivity of poly (ethylene oxide) for solid-state electrolytes: a molecular dynamics study

Solid-state lithium-ion batteries (SSLIBs) are considered to be the new generation of devices for energy storage due to better performance and safety. Poly (ethylene oxide) (PEO) based material becomes one of the best candidate of solid electrolytes, while its thermal conductivity is crucial to heat dissipation inside batteries. In this work, we study the thermal conductivity of PEO by molecular dynamics simulation. By enhancing the structure order, thermal conductivity of aligned crystalline PEO is obtained as high as 60 W/m-K at room temperature, which is two orders higher than the value (0.37 W/m-K) of amorphous structure. Interestingly, thermal conductivity of ordered structure shows a significant stepwise negative temperature dependence, which is attributed to the temperature-induced morphology change. Our study offers useful insights into the fundamental mechanisms that govern the thermal conductivity of PEO but not hinder the ionic transport, which can be used for the thermal management and further optimization of high-performance SSLIBs.

physics.app-ph↗