Qing Peng

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Verified

Qing verified their affiliation via an institutional email.

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• Ph.D.
• Professor at Institute of Mechanics, Chinese Academy of Sciences

Molten salt reactors (MSRs) offer advantages such as enhanced safety, reduced nuclear waste, and cost effectiveness. However, the corrosive nature of fluoride-based molten salts challenges the longevity of structural materials. Ni-based alloys, like Hastelloy N, have shown resistance to fluoride salt corrosion but suffer from issues like helium emb...

The irradiation resistance behavior of Co-free high-entropy alloy FeMnNiCr under successive bombardment is investigated by means of molecular dynamics simulations. There are much less residual defects in FeMnNiCr referring to Ni after prolonged irradiation and large-size defect clusters are observed in FCC Ni but not FeMnNiCr. The formation and gro...

The D0 3 ordered structure is crucial for the room-temperature plasticity of high silicon steel. The formation of anti-phase boundaries (APBs) due to dislocation movement in the ordered structures hinders subsequent...

Continuous and interrupted low cycle fatigue tests were conducted on nuclear-grade S30408 stainless steel under different stress conditions at room temperature. Vickers hardness testing and microstructure characterization were performed on the fatigue samples with different fatigue states. The evolutionary mechanism of the microstructure defects in...

HOP–graphene is a graphene structural derivative consisting of 5-, 6-, and 8-membered carbon rings with distinctive electrical properties. This paper presents a systematic investigation of the effects of varying sizes, strain rates, temperatures, and defects on the mechanical properties of HOP–graphene, utilizing molecular dynamics simulations. The...

Microstructural characterization and mechanical testing were performed on 400℃ thermally aged Z3CN20.09M cast austenitic stainless steels. A quantitative mathematical model is introduced for the relationship between aging defects and mechanical properties. Charpy impact energy was used as a characteristic mechanical parameter, and the short-range o...

We have successfully fabricated gradient micro/nano structuring on the surface top layers of Ti-6Al-4V alloy using a shock-peening technique facilitated by femtosecond and picosecond laser pulses, without the need for coatings or confinement. These micro/nano structures encompass ultrafine grains, extensive subgrain boundaries , hierarchical nanotw...

The unique properties of graphene have attracted the interest of researchers from various fields, and the discovery of graphene has sparked a revolution in materials science, specifically in the field of two-dimensional materials. However, graphene synthesis’s costly and complex process significantly impairs researchers’ endeavors to explore its pr...

TPDH-graphene is a new type of two-dimensional carbon material predicted by first-principles calculations to have tetragonal (T), pentagonal (P), decagonal (D) and hexagonal (H) carbon ring structures. First-principles calculations show that this special structure gives it excellent mechanical properties and promising applications in nanoelectronic...

Understanding the trapping and diffusion mechanism of hydrogen in vanadium carbide (VC) precipitates is crucial for exploring the issue of hydrogen embrittlement in steel. Although there is widespread consensus that VC can trap hydrogen, the mechanism by which hydrogen diffuses into VC is still unclear. In this study, we used first-principles calcu...

A new type of SiCf/TiC-Ti3SiC2 composite was prepared by the Spark Plasma Sintering (SPS) method in this work. The phase transformation and interface cracking of this composite under ion irradiation (single Xe, Xe + He, and Xe + He + H ions) and subsequent annealing were analyzed using transmission electron microscopy (TEM), mainly focusing on the...

PHOTH-graphene is a newly predicted 2D carbon material with a low-energy structure. However, its mechanical stability and fracture properties are still elusive. The mechanical stability, elastic, and fracture properties of PHOTH-graphene were investigated using classical molecular dynamics (MD) simulations equipped with REBO potential in this study...

Natural gas hydrogen blended is an important way to realize long-distance, low-cost, and large-scale transportation of hydrogen energy, while hydrogen-induced fatigue damage may occur in pipelines due to fatigue loading, which seriously threatens the service safety of hydrogen-blended natural gas pipelines. Therefore, studying the mechanism of hydr...

Helium (He) exerts significant influence on the physicochemical, structural, and electronic properties of pyrochlores. This paper reviews recent advancements in computer simulations aimed at stabilizing nuclear waste, focusing on disordered structures of pyrochlores, zirconate pyrochlores, and high‐entropy pyrochlores. Using Pu‐La2Zr2O7 as a case s...

The distinctive multi-ring structure and remarkable electrical characteristics of biphenylene render it a material of considerable interest, notably for its prospective utilization as an anode material in lithium-ion batteries. However, understanding the mechanical traits of biphenylene is essential for its application, particularly due to the volu...

An accurate description of short-range interactions among atoms is crucial for simulating irradiation effects in applications related to ion modification techniques. A smooth integration of the Ziegler–Biersack–Littmark (ZBL) potential with the adaptive intermolecular reactive empirical bond-order (AIREBO) potential was achieved to accurately descr...

TPDH-graphene is a new two-dimensional carbon material whose structure contains four-, five-, six- and ten-membered rings and has significant anisotropy. The special structure gives it excellent mechanical properties, which are promising for applications in nano-electronics. We conduct a comprehensive test of its mechanical properties via molecular...

The 8-16-4 graphyne is a freshly discovered two-dimensional carbon allotrope that exhibits unique mechanical, electrical, and adsorption properties, with potential applications in single-atom catalysis, hydrogen storage, and flexible electronic devices. This research aims to deepen our understanding of the fracture behavior and mechanical character...

A comparative analysis of the physical properties of Gd2Zr2O7 weberite and pyrochlore is conducted using first-principles methods. The structural characteristics of Gd2Zr2O7 pyrochlore and weberite are examined at the atomic site, local coordination, and lattice parameter levels. The findings from ab initio molecular dynamics simulations and experi...

Quasi-hexagonal-phase fullerene (qHPC60) is an asymmetrically ordered arrangement of fullerene in the two-dimensional plane, which has been synthesized recently. In this study, we performed a comprehensive investigation of the anisotropic mechanical properties of a qHPC60/graphene composite by means of molecular dynamics simulations. We assessed th...

Interstitial diffusion is important for radiation defect evolution in zirconium alloys. This study employed molecular dynamics simulations to investigate interstitial diffusion in α-Zr and its alloys with 1.0 at.% Nb and 1.0 at.% Sn using a variety of interatomic potentials. Pronounced differences in diffusion anisotropy were observed in pure Zr am...

Laser cladding technology offers several advantages over alternative coating methods, including rapid cooling, low dilution rate, and effective metallurgical bonding between the coating and matrix. However, there is limited understanding regarding the microstructures and properties of laser-cladded high-entropy alloy (HEA) coatings. Thus, our resea...

Ultrasonic vibration-assisted grinding (UVG) has several advantages, such as small grinding force, good surface quality, and high grinding efficiency, outperforming conventional grinding (CG). However, it is sensitive to process parameters, making optimal processing parameters crucial and a major challenge. Therefore, in this study, we introduce a...

The on-the-fly machine learning force field approach, based on the Gaussian approximation potential and Bayesian error estimation, was used to study the diffusion of self-interstitial atoms in α-zirconium. Ab initio molecular dynamics simulations of lattice vibration and interstitial diffusion at different temperatures were employed to develop the...

It is non-trivial to identify mechanical failure using first-principles calculations as only long-wave phonons are used in these models due to size limitations. Here, we propose a new criterion to predict the mechanical failure by electronic bandgap closure in graphene-like two-dimensional silicon carbide (g-SiC) monolayer. The electronic bandgap d...

We have investigated the displacement cascade irradiation damage behaviors of a cobalt-free high entropy alloy FeMnNiCr using molecular dynamics simulations. The findings reveal that defects in FeMnNiCr form in small clusters, and their migration is significantly inhibited, leading to a higher defect recombination rate and a lower number of residua...

The solid electrolyte Li10GeP2S12 (LGPS) plays a crucial role in the development of all-solid-state batteries and has been widely studied both experimentally and theoretically. The properties of solid electrolytes, such as thermodynamic stability, conductivity, band gap, and more, are closely related to their ground-state structures. However, the p...

Surface micropillars are capable of significantly altering material properties, including anti-reflection, structural color, wettability, and adhesion. Conventional methods for fabricating micropillars are both time-intensive and material-consuming. Recently, a nature-inspired light-induced self-growth method has been proposed to avoid the drawback...

Randomly mixing ferromagnetic (FM) and antiferromagnetic (AFM) elements in high-entropy alloys (HEAs) can create fluctuating local magnetic moments that influence the energetics of point defects. In this study, we employed first-principles calculations to investigate the influence of magnetic properties on vacancy migration energy in Fe49.5Mn29.4Co...

The 8-16-4 graphyne, a recently identified two-dimensional carbon allotrope, exhibits distinctive mechanical and electrical properties, making it a candidate material for flexible electronic applications. This study endeavors to enhance our comprehension of the fracture behavior and mechanical properties of 8-16-4 graphyne. The mechanical propertie...

Thermal effect remains a thorny issue for femtosecond-laser surface engineering and nanostructuring on metallic targets with high pulse energies or high repetition rates, which needs to be paid adequate attentions. Herein, we have experimentally investigated the heat diffusion and accumulations during single-shot and multi-shot femtosecond laser ab...

A novel second-nearest-neighbor (2NN) modified embedded atom method (MEAM) potential for Zr-C system has been developed. The lattice constants, formation enthalpy, mechanical properties of stoichiometric ZrC have been reproduced. The melting point from the new 2NN-MEAM potential is 3436 K, which is coincident with the experimental melting point, ~3...

A combination of phase-field simulations and experimental validation is utilized to examine the effect of annealing tension on the microstructure evolution of 439 ferrite stainless steel (FSS). The study reveals the competing mechanisms of texture under tensile stress. Furthermore, a phase field model that incorporates anisotropic grain boundary (G...

A study of the anharmonic phonon-scattering processes in Yb-filled CoSb3 skutterudite with low lattice thermal conductivity is carried out by combining temperature-dependent Raman-scattering measurements and first-principles calculations. The softening of the phonon frequency reveals the phonon anharmonicity. The two selected phonon modes exhibit s...

Mg3Bi2-vSbv (0≤v≤2) is a class of promising thermoelectric materials that have high thermoelectric performance around room temperatures, whereas their thermoelectric properties under pressures and temperatures are still in illusive. In this study, we have examined the influence of pressure, temperature, and carrier concentration on the thermoelectr...

Designing hydrogen-resistant Ni-based alloys from the perspective of the Ni/graphene interface (NGI) provides the potential to increase hydrogen trapping away from potential fracture paths. Nonetheless, numerous essential mechanisms of hydrogen penetration behaviors in the Ni-graphene nanocomposites are presently not well understood. Here we invest...

In this paper, we conducted molecular dynamics simulations to investigate the mechanical properties of double-layer and monolayer irida graphene (IG) structures and the influence of cracks on them. IG, a new two-dimensional material comprising fused rings of 3-6-8 carbon atoms, exhibits exceptional electrical and thermal conductivity, alongside rob...

Mg 3 (Bi x Sb 1−x) 2 (0 ≤ x ≤ 1) nanocomposites are a highly appealing class of thermoelectric materials that hold great potential for solid-state cooling applications. Tuning of the lattice thermal conductivity is crucial for improving the thermoelectric properties of these materials. Hereby, we investigated the lattice thermal conductivity of Mg...

Tungsten (W) is regarded as a viable choice for plasma-facing materials in nuclear fusion reactors. However, its mechanical properties are significantly degraded by hydrogen (H) atoms during irradiation, of which the mechanism is still elusive. In this study, we conduct molecular dynamics (MD) simulations to study the impact of H atoms on the propa...

Exploring the properties of magnetic metal on the semiconductor surface is of great significance for the application of magnetic recording materials. Herein, DFT calculations are carried out to explore the properties of the iron–silicon interface structures (nFe/DASF) formed by depositing n Fe atoms on the reconstructed Si(111)-(7×7) surface (DASF)...

Interactions between ultrafast lasers and metal targets are crucial in various laser micro/nano-machinings. However, the underlying incubation and absorption-enhancement mechanisms remain elusive, which hinders the quality control of laser processing. Herein, we studied the incubation effect and absorption enhancement during multi-shot femtosecond-...

Material properties are substantially affected by the process during fabrication. To what extent for high-entropy alloys (HEAs), however, is still an open question. Herein, we investigated the effect of a temperature gradient on the solidification of a CoCrFeNi HEA using molecular dynamic simulations. The nucleation and crystal growth under gradien...

The evolution of short-range order (SRO) structures under irradiation has a great impact on the mechanical properties of high-entropy alloys. In this study, the atomistic mechanism of the evolution of SRO during and after cascade collisions was investigated in NiCoFeCrMn by multiscale modeling using molecular dynamics and lattice kinetic Monte Carl...

As a promising room-temperature thermoelectric material, the elastic properties of Mg3Bi2−xSbx (0 ≤ x ≤ 2), in which the role of van der Waals interactions is still elusive, were herein investigated. We assessed the effects of two typical van der Waals corrections on the elasticity of Mg3Bi2−xSbx nanocomposites using first-principles calculations w...

Beryllium finds widespread applications in nuclear energy, where it is required to service under extreme conditions, including high-dose and high-dose rate radiation with constant bombardments of energetic particles leading to various kinds of defects. Though it is generally known that defects give rise to mechanical degradation, the quantitative r...

Solid-state hydrogen storage is crucial for the widespread applications of hydrogen energy. It is a grand challenge to find appropriate materials that provide high hydrogen density and ambient temperature stability. Herein, we investigated the potential of Ti-decorated Irida-Graphene, a promising effective hydrogen storage system, as a novel hydrog...

With the excellent irradiation resistance due to the chemical complexity, high entropy alloys have attracted considerable attention in the design of nuclear structural materials. However, their performance under successive bombardments remains elusive. In this study, we have investigated the irradiation resistance of equiatomic CoCrCuFeNi HEA compa...

Recent advancements have led to the synthesis of novel monolayer 2D carbon structures, namely quasi-hexagonal-phase fullerene (qHPC60) and quasi-tetragonal-phase fullerene (qTPC60). Particularly, qHPC60 exhibits a promising medium band gap of approximately 1.6 eV, making it an attractive candidate for semiconductor devices. In this study, we conduc...

Lead-bismuth eutectic (LBE) corrosion-resistant materials are crucial for the development of future fourth-generation nuclear reactors, and the dissolution and diffusion of material components are important processes in LBE corrosion-resistant materials. FeCrAl alloy is an important structural material for fourth-generation reactors, and it is esse...

Nickel-based alloys have demonstrated significant promise as structural materials for Gen-IV nuclear reactors. However, the understanding of the interaction mechanism between the defects resulting from displacement cascades and solute hydrogen during irradiation remains limited. This study aims to investigate the interaction between irradiation-ind...

Magnetic tunnel junctions (MTJs) have been widely utilized in sensitive sensors, magnetic memory, and logic gates due to their tunneling magnetoresistance. Moreover, these MTJ devices have promising potential for renewable energy generation and storage. Compared with Si-based devices, MTJs are more tolerant to electromagnetic radiation. In this rev...

Given a concentration, the determination of atomic configuration of a compound is very challenging, although it is the base and prerequisite for the investigation of the properties. Taken the Mg-Bi-Sb alloy system as an example, we have investigated the crystal structure of the Mg3Bi2-xSbx(0<x<2) using the revised LAsou method with an active learni...

Aluminum gallium nitride (AlGaN) is a nanohybrid semiconductor material with a wide bandgap, high electron mobility, and high thermal stability for various applications including high-power electronics and deep ultraviolet light-emitting diodes. The quality of thin films greatly affects their performance in applications in electronics and optoelect...

Defect traps have been well known to influence the irradiation resistance of traditional structural materials, but to what extent is not fully clear for high entropy alloys. Herein, the effect of grain boundary on irradiation resistance of CoCrCuFeNi is investigated through defects capture, strength variation, and void annihilation via molecular dy...

We present a molecular dynamics simulation study on the effects of crack formation on the mechanical properties of bilayer graphene. Bilayer graphene possesses unique electronic properties that can be modified by applying a voltage, making it an attractive material for various applications. We examined how the mechanical properties of the bilayer g...

The effects of topological states on the thermoelectric performance of a highly efficient thermoelectric Yb-filled CoSb3 skutterudite are investigated through combined ab initio calculations and electrical transport measurements. The nontrivial topological states are revealed by ab initio calculations and inferred from anomalous Hall conductivity a...

Ti35 alloy (Ti-6wt.%Ta) has greatly promising applications in nuclear industries due to its excellent overall performance. Nevertheless, atomistic mechanisms of its defect clustering evolution due to long-term exposure to irradiation remain scarcely understood by far. Here we investigate the heavy irradiation damage in Ti35 alloy with a dose of up...

Graphene aerogels (GAs) combine the unique properties of two-dimensional graphene with the structural characteristics of microscale porous materials, exhibiting ultralight, ultra-strength, and ultra-tough properties. GAs are a type of promising carbon-based metamaterials suitable for harsh environments in aerospace, military, and energy-related fie...

Short-range order can be developed in multi-principal element alloys and influences the point defect behavior due to the large variation of the local chemical environment. The effect of short-range order on vacancy and interstitial formation energy and migration behavior was studied in body-centered cubic multi-principal element alloy NbZrTi by fir...

Cu−diamond composites (CDCs) have greatly promising applications in thermal management for high-power electronics because of their outstanding thermophysical properties. Nonetheless, many fundamental mechanisms of interfacial thermal transport for CDCs remain poorly understood at present. Here we focus on investigating the size- and temperature-dep...

As a newly synthesized two-dimensional carbon material, the stability study of monolayer fullerene networks or quasi-hexagonal phase fullerenes (qhp-C60) is timely desirable. We have investigated the stabilities of qhp-C60, including thermal, structural, mechanical, and thermodynamic stabilities, as well as the bonding characteristics, ductility, a...

Ni–graphene nanocomposites with high-density interfaces have enormous potential as irradiation-tolerant materials applied in Gen-IV reactors. Nevertheless, the mechanism wherein the intrinsic and/or irradiation-induced defects of graphene affect the irradiation tolerance of the composites remains poorly understood. Here, we investigate the effects...

Interface has a significant effect on mechanical properties of graphene reinforced metal composites. In this work, takingTaken graphene nanosheet reinforced iron composite (Gr/Fe) as an example, the interfacial characteristics of Gr/Fe (110), (111), (11¯("2" )) and (001) interfaces were have been studied through using molecular dynamics (MD) simula...

The graphene-based nano-mechanical systems have attracted a lot of attention due to their unique properties. Owing to its planar shape, it is hard to control the direction of motion of graphene. In this study, a directional system based on graphene with a channel driven by a thermal gradient was examined by means of molecular dynamics simulations....

Mechanical stabilities and properties are critical in real applications of materials, as well as mate-rial and machine design. With the success of graphene, graphene-like materials arose tre-mendous interest in the past few years. Different from bulk materials, two-dimensional (2D) materials have prominent non-linear elastic behaviors. Here, we bri...

Chemical-disordered materials have a wide range of applications whereas the determination of their structures is one of the most important and challenging problems. Traditional methods are extremely inefficient or intractable for large systems due to the notorious exponential-wall issue that the number of possible configurations increase exponentia...

The moiré potential induced by nonuniform interlayer coupling in a twisted van der Waals bilayer manifests itself in excitons, trions, and many other exotic electronic and optical properties, yet its origin remains elusive. Strains are generally believed to give rise to the moiré potential in a complicated way through lattice deformation. Our densi...