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A deep learning interatomic potential suitable for simulating radiation damage in bulk tungsten

Tungsten 2024年第2期6卷 304-322页

作者： Chang-Jie Ding Ya-Wei Lei Xiao-Yang Wang Xiao-Lin Li Xiang-Yan Li Yan-Ge Zhang Yi-Chun Xu Chang-Song Liu Xue-Bang Wu Key Laboratory of Materials physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China Science Island University of Science and Technology of ChinaHefei 230026China Laboratory of Computational physics Institute of Applied Physics and Computational MathematicsBeijing 100088China

So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for simulating radiation damage in body-centered cubic tungsten by employing deep potential, a neural network-based deep learning model for representing the potential energy surface. The resulting potential predicts a variety of physical properties consistent with first-principles calculations, including phonon spectrum, thermal expansion, generalized stacking fault energies, energetics of free surfaces, point defects, vacancy clusters, and prismatic dislocation loops. Specifically, we investigated the elasticity-related properties of prismatic dislocation loops, i.e., their dipole tensors, relaxation volumes, and elastic interaction energies. This potential is found to predict the maximal elastic interaction energy between two 1/2 loops better than previous potentials, with a relative error of only 7.6%. The predicted threshold displacement energies are in reasonable agreement with experimental results, with an average of 128 eV. The efficiency of the present potential is also comparable to the tabulated gaussian approximation potentials and modified embedded atom method potentials, meanwhile, can be further accelerated by graphical processing units. Extensive benchmark tests indicate that this potential has a relatively good balance between accuracy, transferability, and efficiency.

关键词： Machine learning Deep learning Interatomic potential Radiation damage Tungsten

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Electricity resonance-induced phase transition of water confined in nanochannels

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Communications in Theoretical physics 2024年第5期76卷 159-165页

作者： Yunqiu Ma Zhigao Zhao Shaoqian Hao Jianlong Kou Jiang-Xing Chen institute of Condensed Matter physics Zhejiang Institute of Photoelectronics&Zhejiang Institute for Advanced Light SourceZhejiang Normal UniversityJinhua 321004China Department of physics Inner Mongolia UniversityHohhot 010021China Department of physics Hangzhou Normal UniversityHangzhou 311121China

The phase transition of water molecules in nanochannels under varying external electric fields is studied by molecular dynamics *** is found that the phase transition of water molecules in nanochannels occurs by changing the frequency of the varying electric *** molecules maintain the ice phase when the frequency of the varying electric field is less than 16 THz or greater than 30 THz,and they completely melt when the frequency of the varying electric field is 24 *** phenomenon is attributed to the breaking of hydrogen bonds when the frequency of the varying electric field is close to their inherent resonant ***,the study demonstrates that the critical frequency varies with the confinement *** new mechanism of regulating the phase transition of water molecules in nanochannels revealed in this study provides a perspective for further understanding of the phase transition of water molecules in nanochannels,and has great application potential in preventing icing and deicing.

关键词： electricity resonance phase transition water molecules molecular dynamics simulations

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Interlayer Magnetic Interaction in the CrI_(3)/CrSe_(2) Heterostructure

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Chinese physics Letters 2024年第5期41卷 85-89页

作者：王秋皓倪美燕李淑静郑法伟路洪艳张平 School of physics and Physical Engineering Qufu Normal UniversityQufu 273165China Center for Quantum physics Key Laboratory of Advanced Optoelectronic Quantum Architecture and MeasurementSchool of PhysicsBeijing Institute of TechnologyBeijing 100081China Beijing Key Lab of Nanophotonics and Ultrafine Optoelectronic Systems School of PhysicsBeijing Institute of TechnologyBeijing 100081China College of Mathematics and physics Beijing University of Chemical TechnologyBeijing 100029China institute of Applied physics and Computational Mathematics Beijing 100088China

Based on first-principles calculations, we systematically study the stacking energy and interlayer magnetic interaction of the heterobilayer composed of CrI_(3) and CrSe_(2) monolayers. It is found that the stacking order plays a crucial role in the interlayer magnetic coupling. Among all possible stacking structures, the AA-stacking is the most stable heterostructure, exhibiting interlayer antiferromagnetic interactions. Interestingly, the interlayer magnetic interaction can be effectively tuned by biaxial strain. A 4.3% compressive strain would result in a ferromagnetic interlayer interaction in all stacking orders. These results reveal the magnetic properties of CrI_(3)/CrSe_(2) heterostructure, which is expected to be applied to spintronic devices.

关键词： strain stacking interlayer

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Structure,ferroelectric,and enhanced fatigue properties of sol–gel-processed new Bi-based perovskite thin films of Bi(Cu_(1/2)Ti_(1/2))O_(3)–PbTiO_(3)

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Chinese physics B 2024年第5期33卷 608-615页

作者：宋伟宾席国强潘昭刘锦叶旭斌刘哲宏王潇单鹏飞张林兴鲁年鹏樊龙龙秦晓梅龙有文 Department of physics Shanghai Normal UniversityShanghai 200234China Beijing National Laboratory for Condensed Matter physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China institute for Advanced Materials Technology University of Science and Technology BeijingBeijing 100083China Songshan Lake Materials Laboratory Dongguan 523808China institute of High Energy physics Chinese Academy of SciencesBeijing 100049China

Bi-based perovskite ferroelectric thin films have wide applications in electronic devices due to their excellent ferroelectric *** Bi-based perovskite thin films Bi(Cu_(1/2)Ti_(1/2))O_(3)–PbTiO_(3)(BCT–PT) are deposited on Pt(111)/Ti/SiO_(2)/Si substrates in the present study by the traditional sol–gel *** structures and related ferroelectric and fatigue characteristics are studied *** BCT–PT thin films exhibit good crystallization within the phase-pure perovskite structure,besides,they have a predominant(100) orientation together with a dense and homogeneous *** remnant polarization(2P_(r)) values at 30 μC/cm^(2) and 16 μC/cm^(2) are observed in 0.1BCT–0.9PT and 0.2BCT–0.8PT thin films,*** intriguingly,although the polarization values are not so high,0.2BCT–0.8PT thin films show outstanding polarization fatigue properties,with a high switchable polarization of 93.6% of the starting values after 10^(8) cycles,indicating promising applications in ferroelectric memories.

关键词： ferroelectric thin films perovskite PbTiO_(3)-BiMeO_(3)

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First-principles study of structural and electronic properties of multiferroic oxide Mn_(3)TeO_(6) under high pressure

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Chinese physics B 2024年第7期33卷 448-454页

作者：潘小龙王豪柳雷陈向荣耿华运 College of physics Sichuan UniversityChengdu 610065China National Key Laboratory of Shock Wave and Detonation physics Institute of Fluid PhysicsChina Academy of Engineering PhysicsMianyang 621900China HEDPS Center for Applied Physics and Technologyand College of EngineeringPeking UniversityBeijing 100871China

Mn_(3)TeO_(6)(MTO) has been experimentally found to adopt a P2_(1)/In structure under high pressure,which exhibits a significantly smaller band gap compared to the atmospheric R3 *** this study,we systematically investigate the magnetism,structural phase transition,and electronic properties of MTO under high pressure through first-principles *** R3 and P2_(1)/n phases of MTO are antiferromagnetic at zero *** R3 phase transforms to the P2_(1)/n phase at 7.5 8 GPa,accompanied by a considerable volume collapse of about 6.47%.Employing the accurate method that combines DFT+U/and GW,the calculated band gap of R3 phase at zero pressure is very close to the experimental values,while that of the P2_(1)/n phase is significantly *** main reason for this difference is that the experimental study incorrectly used the Kubelka-Munk plot for the indirect band gap to obtain the band gap of the P2_(1)/n phase instead of the Kubelka-Munk plot for the direct band ***,our study reveals that the transition from the R3 phase to the P2_(1)/n phase is accompanied by a slight reduction in the band gap.

关键词： magnetism phase transition band gap high pressure

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Absence of BCS–BEC crossover in FeSe0.45Te0.55 superconductor

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Chinese physics B 2024年第7期33卷 89-96页

作者：贾俊杰谷亚东殷超辉束英杰陈逸雯史聚民张杏陈浩苗泰民任晓琳梁波朱文培蔡能张丰丰张申金杨峰王志敏彭钦军许祖彦毛寒青刘国东任治安赵林周兴江 National Laboratory for Superconductivity Beijing National Laboratory for Condensed Matter PhysicsInstitute of Physics Chinese Academy of Sciences University of Chinese Academy of Sciences Technical institute of physics and Chemistry Chinese Academy of Sciences Songshan Lake Materials Laboratory

In iron-based superconductor Fe（Se,Te）, a flat band-like feature near the Fermi level was observed around the Brillouin zone center in the superconducting state. It is under debate whether this is the evidence on the presence of the BCS–BEC[Bardeen–Cooper–Schrieffer（BCS）, Bose–Einstein condensation（BEC）] crossover in the superconductor. High-resolution laser-based angle-resolved photoemission measurements are carried out on high quality single crystals of FeSe0.45Te0.55superconductor to address the issue. By employing different polarization geometries, we have resolved and isolated the dyz band and the topological surface band, making it possible to study their superconducting behaviors separately. The dyz band alone does not form a flat band-like feature in the superconducting state and the measured dispersion can be well described by the BCS picture. We find that the flat band-like feature is formed from the combination of the dyz band and the topological surface state band in the superconducting state. These results reveal the origin of the flat band-like feature and rule out the presence of BCS-BEC crossover in Fe（Se,Te） superconductor.

关键词： ARPES BCS-BEC crossover electronic structure FeSe0.45Te0.55 superconducting gap

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e^(+)e^(-)→Λ_(c)+Λ_(c)^(- ) Cross Sections and the Λ_(c)^(+) Electromagnetic Form Factors within the Extended Vector Meson Dominance Model

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Chinese physics Letters 2024年第2期41卷 36-41页

作者：陈诚闫冰谢聚军 institute of modern physics Chinese Academy of SciencesLanzhou 730000China School of Nuclear Sciences and Technology University of Chinese Academy of SciencesBeijing 101408China College of Mathematics and physics Chengdu University of TechnologyChengdu 610059China Southern Center for Nuclear-Science Theory(SCNT) Institute of Modern PhysicsChinese Academy of SciencesHuizhou 516000China

Within the extended vector meson dominance model,we investigate the𝑒e^(+)e^(-)→Λ_(c)+Λ_(c)^(- ) reaction and the electromagnetic form factors of the charmed baryon𝛬 Λ_(c)^(+)𝑐.The model parameters are determined by fitting them to the cross sections of the process𝑒e^(+)e^(-)→Λ_(c)+Λ_(c)^(- ) and the magnetic form factor|G_(M)|of Λ_(c)^(+) .By considering four charmonium-like states,called𝜓(4500),𝜓(4660),𝜓(4790),and𝜓(4900),we can well describe the current data on the𝑒e^(+)e^(-)→Λ_(c)+Λ_(c)^(- ) reaction from the reaction threshold up to 4.96 *** addition to the total cross sections and|𝐺M|,the ratio|G_(E)/G_(M)|and the effective form factor|Geff|for Λ_(c)^(+) 𝑐are also calculated,and found that these calculations are consistent with the experimental *** the fitted model parameters,we have also estimated the charge radius of the charmed Λ_(c)^(+) baryon.

关键词： fitted radius meson

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Assembly of functional carboxymethyl cellulose/polyethylene oxide/anatase TiO_(2) nanocomposites and tuning the dielectric relaxation, optical, and photoluminescence performances

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Journal of Semiconductors 2024年第7期45卷 26-38页

作者： Asmaa M.Ismail Abeer A.Reffaee Fawzy G.El Desouky Spectroscopy Department Physics Research InstituteNational Research CentreGizaCairo 12622Egypt Microwave physics and Dielectrics Department National Research CentreDokkiCairoEgypt Solid State physics Department Physics Research InstituteNational Research CentreGizaCairo 12622Egypt

Nanocomposite films consisting of carboxymethyl cellulose,polyethylene oxide(CMC/PEO),and anatase titanium diox-ide(TO)were produced by the use of sol-gel and solution casting ***2 nanocrystals were effectively incorporated into CMC/PEO polymers,as shown by X-ray diffraction(XRD)and attenuated total reflectance fourier transform infrared(ATR-FTIR)*** roughness growth is at high levels of TO nanocrystals(TO NCs),which means increasing active sites and defects in CMC/*** differential scanning calorimetry(DSC)thermograms,the change in glass transition temperature(Tg)val-ues verifies that the polymer blend interacts with TO *** increment proportions of TO NCs have a notable impact on the dielectric performances of the nanocomposites,as *** electrical properties of the CMC/PEO/TO nanocomposite undergo significant *** nanocomposite films exhibit a red alteration in the absorption edge as the concentration of TO NCs increases in the polymer *** decline in the energy gap is readily apparent as the weight percentage of TO NCs *** photoluminescence(PL)emission spectra indicate that the sites of the luminescence peak maximums show slight variation;peaks get wider,while their intensities decrease dramatically as the concentration of TO *** nanocomposite materials show potential for multifunctional applications including optoelectronics,antireflection coatings,pho-tocatalysis,light emitting diodes,and solid polymer electrolytes.

关键词： anatase TiO_(2) CMC/PEO nanocomposites optical photoluminescent electrical optoelectronics

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Mechanical Behavior and Microstructure Evolution during Tensile Deformation of Twinning Induced Plasticity Steel Processed by Warm Forgings

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Journal of Wuhan University of Technology(Materials Science) 2024年第2期39卷 417-424页

作者：王文 ZHAO Modi WANG Xingfu 汪聃韩福生 School of Aerospace and Mechanical Engineering Flight College Changzhou Institute of TechnologyChangzhou 213032China Key Laboratory of Materials physics Institute of Solid State PhysicsChinese Academy of SciencesHefei 230031China School of physics and Electronic Information Yan’an UniversityYan’an 716000China

The mechanical behavior and microstructural evolution of an Fe-30Mn-3Al-3Si twinninginduced plasticity(TWIP)steel processed using warm forging was *** is found that steel processed via warm forging improves comprehensive mechanical properties compared to the TWIP steel processed via cold rolling,with a high tensile strength(R_(m))of 793 MPa,a yield strength(R_(P))of 682 MPa,an extremely large R_(P)/R_(m)ratio as high as 0.86 as well as an excellent elongation rate of 46.8%.The microstructure observation demonstrates that steel processed by warm forging consists of large and elongated grains together with fine,equiaxed *** micro-defect configurations were also observed within the steel,including dense dislocation networks and a few coarse deformation *** the plastic deformation proceeds,the densities of dislocations and deformation twins significantly ***,a great number of slip lines could be observed in the elongated *** findings reveal that a much more dramatic interaction between microstructural defect and dislocations glide takes place in the forging sample,wherein the fine and equiaxed grains propagated dislocations more rapidly,together with initial defect configurations,are responsible for enhanced strength ***,larger,elongated grains with more prevalently activated deformation twins result in high plasticity.

关键词： TWIP steel twinning mechanical property deformation mechanism microstructure

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Research on the influences of motion characteristics of jetting projectile charge under water

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Defence Technology（防务技术） 2024年第3期33卷 411-425页

作者： Xing Chen Yong-gang Lu institute of Systems Engineering China Academy of Engineering PhysicsMianyang 621900SichuanChina

Shaped charge warhead is important for enhancing the damage performance of underwater *** paper used finite element analysis software and based on JPC water penetration experiments to examine the influence of liner parameters(wall thickness,material),charge aspect ratio,and stand-off distance on the movement characteristics of JPC in *** findings reveal that the head diameter of the JPC increases and experiences significant erosion after entering the water,the effective length of the JPC in water undergoes two distinct phases:a growth phase and a decrease phase,with the velocity of the JPC decaying *** the liner thickness,stand-off distance and the charge aspect ratio can improve the erosion resistance and the velocity retention capacity of the *** optimal ranges for liner thickness and stand-off distance are 0.0363D_(k) to 0.0545D_(k)(D_(k) is the charge diameter),the stand-off distance should be within 1.0D_(k).After the charge aspect ratio higher than 1.25,the charge structure exerts minimal influence the movement characteristics of the JPC in *** density plays a crucial role in the velocity decay pattern of the JPC during *** with higher densities exhibit superior velocity retention capabilities in water,with the velocity decay pattern converging if the densities are ***,copper,tantalum and tungsten liners are deemed appropriate for underwater shaped charge ***,the results will provide an important reference for the design of underwater shaped charge warhead.

关键词： JPC Movement characteristics Underwater penetration Numerical simulation

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