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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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Microscopic Phase-Field Simulation for the Influence of interatomic potential on the Precipitation Process of Ni_(75)Al_(14)Mo_(11) Alloy

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Acta Metallurgica Sinica(English Letters) 2016年第10期29卷 975-984页

作者： Qing-Shuang Ma Yu-Chun Jin Yu-Hong Zhao Huai-Ming Sui Pu Zhang School of Materials Science and Engineering North University of China Yangzhou Feng Ming Metal Products Co. Ltd

Abstract The process of γ＇ phase precipitating from Ni75Al14MO11 is studied by a computational simulation technique based on microscopic phase-field kinetics model. We studied the phase transformation with the purpose of clarifying the influence of the nearest interatomic potential V Ni-Al （the nearest interatomic potential） on the precipitation process of γ＇ phase. The result demonstrates that there are two kinds of ordered phases, respective Llo and L12 in the early stage, and Llo phase transforms into L12 phase subsequently. For L12 phase, Ni atoms mainly occupy α site （face center positions）, while Al and Mo atoms occupy fl sites （the vertex positions）. When VNi-Al is increased by 10 MeV, the occupation probability of Ni atoms on α sites and Al atoms on β sites are enhanced. Enhanced VNi-Al facilitates clustering and ordering of Al atom, which promotes the formation of the γ＇ phase. At last, the simulation result was discussed by employing the thermodynamic stability.

关键词： interatomic potential Phase transformation Microscopic phase-field Occupation probability

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Modified embedded-atom method interatomic potentials for Mg-Al-Ca and Mg-Al-Zn ternary systems

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Journal of Magnesium and Alloys 2021年第1期9卷 317-335页

作者： Hyo-Sun Jang Donghyuk Seol Byeong-Joo Lee Department of Materials Science and Engineering Pohang University of Science and Technology(POSTECH)Pohang 37673Republic of Korea

Al,Ca,and Zn are representative commercial alloying elements for Mg *** investigate the effects of these elements on the deformation and recrystallization behaviors of Mg alloys,we develop interatomic potentials for the Al-Ca,Al-Zn,Mg-Al-Ca and Mg-Al-Zn systems based on the second nearest-neighbor modified embedded-atom method *** developed potentials describe structural,elastic,and thermodynamic properties of compounds and solutions of associated alloy systems in reasonable agreement with experimental data and higher-level *** applicability of these potentials to the present investigation is confirmed by calculating the generalized stacking fault energy for various slip systems and the segregation energy on twin boundaries of the Mg-Al-Ca and Mg-Al-Zn alloys,accompanied with the thermal expansion coefficient and crystal structure maintenance of stable compounds in those alloys.

关键词： 2NN MEAM interatomic potential Mg-Al-Ca Mg-Al-Zn Atomistic simulation

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Construction of embedded-atom-method interatomic potentials for alkaline metals (Li,Na,and K) by lattice inversion

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Chinese Physics B 2012年第5期21卷 167-178页

作者：袁晓俭陈难先申江 Institute for Applied Physics University of Science and Technology Beijing Department of Physics Tsinghua University

The lattice-inversion embedded-atom-method interatomic potential developed previously by us is extended to alkaline metals including Li,Na,and *** is found that considering interatomic interactions between neighboring atoms of an appropriate distance is a matter of great significance in constructing accurate embedded-atom-method interatomic potentials,especially for the prediction of surface *** lattice-inversion embedded-atom-method interatomic potentials for Li,Na,and K are successfully constructed by taking the fourth-neighbor atoms into *** angular-independent potentials markedly promote the accuracy of predicted surface energies,which agree well with experimental *** addition,the predicted structural stability,elastic constants,formation and migration energies of vacancy,and activation energy of vacancy diffusion are in good agreement with available experimental data and first-principles calculations,and the equilibrium condition is satisfied.

关键词： interatomic potential embedded-atom method Chen-Mobius lattice inversion alkaline metal

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A continuum thermal stress theory for crystals based on interatomic potentials

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Science China(Physics,Mechanics & Astronomy) 2014年第2期57卷 208-217页

作者： LIU XiaoLei TANG QiHeng WANG TzuChiang State Key Laboratory of Nonlinear Mechanics Institute of MechanicsChinese Academy of Sciences

This paper presents a new continuum thermal stress theory for crystals based on interatomic *** effect of finite temperature is taken into account via a harmonic *** EAM potential for copper is adopted in this paper and verified by computing the effect of the temperature on the specific heat,coefficient of thermal expansion and lattice *** we calculate the elastic constants of copper at finite *** calculation results are in good agreement with experimental *** thermal stress theory is applied to an anisotropic crystal graphite,in which the Brenner potential is *** dependence of the thermodynamic properties,lattice constants and thermal strains for graphite is *** calculation results are also in good agreement with experimental data.

关键词： thermal stress theory interatomic potential thermal strain finite temperature

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Machine-learning-based interatomic potentials for advanced manufacturing

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International Journal of Mechanical System Dynamics 2021年第2期1卷 159-172页

作者： Wei Yu Chaoyue Ji Xuhao Wan Zhaofu Zhang John Robertson Sheng Liu Yuzheng Guo School of Electrical Engineering and Automation Wuhan UniversityWuhanChina Institute of Technological Sciences Wuhan UniversityWuhanChina Engineering Department Cambridge UniversityCambridgeUK School of Power and Mechanical Engineering Wuhan UniversityWuhanChina

This paper summarizes the progress of machine-learning-based interatomic potentials and their applications in advanced *** potential is essential for classical molecular *** advancements made in machine learning(ML)have enabled the development of fast interatomic potential with ab initio *** accelerated atomic simulation can greatly transform the design principle of manufacturing *** most widely used supervised and unsupervised ML methods are summarized and ***,the emerging interatomic models based on ML are discussed:Gaussian approximation potential,spectral neighbor analysis potential,deep potential molecular dynamics,SCHNET,hierarchically interacting particle neural network,and fast learning of atomistic rare events.

关键词： advanced manufacturing interatomic potential machine learning molecular dynamics

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Evaluation of tungsten interatomic potentials for radiation damage simulations

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Tungsten 2020年第1期2卷 3-14页

作者： Li‑Xia Liu Xiao‑Chun Li Yang‑Chun Chen Wang‑Yu Hu Guang‑Nan Luo Fei Gao Hui‑Qiu Deng College of Materials Science and Engineering Hunan UniversityChangsha 410082China Institute of Plasma Physics Chinese Academy of SciencesHefei 230031China School of Physics and Electronics Hunan UniversityChangsha 410082China Department of Nuclear Engineering and Radiological Sciences University of MichiganAnn ArborMI 48109USA

The structure and properties of materials under neutron irradiation are an important basis in future fusion *** the absence of fusion neutron sources for irradiation experiments,it is increasingly important and urgent to carry out neutron irradiation simulations on fusion reactor materials and then establish complete databases of defect properties and collisional cascades,where the first and foremost step is to select suitable interatomic potentials for atomistic-level *** this work,six typic interatomic potentials for tungsten(W)are evaluated and reviewed systematically for radiation damage *** relative lattice stability and elastic constants of bulk W are considered first with those potentials;then,the properties of point defects and defect clusters at interstitial sites and vacancies are obtained by molecular statics/dynam-ics *** formation energies of interstitial/vacancy clusters,1/2anddislocation loops in W and the threshold displacement energies along different directions are also *** addition,the extended defects are further investigated,such as free surfaces and the energy profiles of 1/2{110}and 1/2{112}stacking *** current results provide a reference for selecting W potentials to simulate the radiation damage.

关键词： interatomic potential Tungsten Radiation defect Molecular dynamics

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ON THE CONTINUUM MODELING OF CARBON NANOTUBES

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Acta Mechanica Sinica 2002年第5期18卷 528-536页

作者：张鹏黄永刚 PhilippeH.Geubelle 黄克智 Department of Mechanical Engineering University of ConnecticutStorrsCT 06269USA Department of Aeronautical and Astronautical Engineering University of IllinoisUrbanaIL 61801USA Department of Engineering Mechanics Tsinghua UniversityBeijing 100084China

We have recently proposed a nanoscale continuum theory for carbon *** theory links continuum analysis with atomistic modeling by incor- porating interatomic potentials and atomic structures of carbon nanotubes directly into the constitutive *** we address two main issues involved in setting up the nanoscale continuum theory for carbon nanotubes,namely the multi-body in- teratomic potentials and the lack of centrosymmetry in the nanotube *** explain the key ideas behind these issues in establishing a nanoscale continuum theory in terms of interatomic potentials and atomic structures.

关键词： continuum analysis carbon nanotubes interatomic potential

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Inverse Monte Carlo study on effective interaction potential of Ag-Rh alloy from pair correlation functions

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Chinese Physics B 2009年第12期18卷 5259-5266页

作者：张景祥李辉宋西贵张洁 Key Lab of Liquid Structure and Heredity of Materials Ministry of EducationSchool of Materials Science and EngineeringShandong University School of Information Science and Engineering University of Jinan

This paper presents an inverse Monte Carlo method to reconstruct pair interaction potential from pair correlation function. This approach adopts an iterative algorithm on interaction potential to fit known pair correlation function by compelling deviations of canonical average to meet with Hamiltonian parameters on a basis of statistical mechanism. The effective interaction potential between particles in liquid Ag Rh alloys has been calculated with the inverse Monte Carlo method. It demonstrates an effective and simple way to obtain the effective potential of complex melt systems.

关键词： interatomic potential Ag Rh alloy inverse Monte Carlo x-ray diffraction

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A new thermo-elasto-plasticity constitutive equation for crystals

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Science China(Physics,Mechanics & Astronomy) 2015年第5期58卷 99-108页

作者： CHEN Cen TANG QiHeng WANG TzuChiang State Key Laboratory of Nonlinear Mechanics Institute of Mechanics Chinese Academy of Sciences

Based on the crystal plasticity theory and interatomic potential, in this paper a new thermo-elasto-plasticity constitutive model is proposed to study the behavior of metal crystals at finite temperature. By applying the present constitutive model, the stress-strain curves under uniaxial tension at different temperatures are calculated for the typical crystal A1, and the calculated results are compared with the experimental results. From the comparisons, it can be seen that the present theory has the capability to describe the thermo-elasto-plastic behavior of metal crystals at finite temperature through a concise and explicit calculation process.

关键词： thermo-elasto.plasticity theory constitutive equation interatomic potential critical resolved shear stress hardening

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