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Parameterizing empirical interatomic potentials for predicting thermophysical properties via an irreducible derivative approach: the case of ThO2and UO2

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Journal of physics. Condensed matter : an Institute of Physics journal 2025年第25期37卷 2025 Jun 4页

作者： Shuxiang Zhou Chao Jiang Enda Xiao Sasaank Bandi Michael Cooper Miaomiao Jin David H Hurley Marat Khafizov Chris A Marianetti Idaho National Laboratory 2525 Fremont Ave Idaho Falls Idaho 83402-1509 UNITED STATES. Department of Chemistry Columbia University 630 W. 168th St. New York NY 10032 New York New York 10027-7041 UNITED STATES. Department of Applied Physics and Applied Mathematics Columbia University 630 W. 168th St. New York NY 10032 New York New York 10027-7041 UNITED STATES. Materials Science in Radiation and Dynamics Group Los Alamos National Laboratory Bikini Atoll Rd Los Alamos NM United States Los Alamos New Mexico 87545 UNITED STATES. Nuclear Engineering Penn State University Park 205 Hallowell Bldg University Park Pennsylvania 16802-1204 UNITED STATES. Center of Advanced Modelling and Simulation Idaho National Laboratory PO Box 1625 Idaho Falls ID 83415-3413 USA Idaho Falls Idaho 83415 UNITED STATES. Mechanical and Aerospace Engineering The Ohio State University 201 W 19th Ave Columbus Ohio 43210-1132 UNITED STATES. Department of Applied Physics and Applied Mathematics Columbia University 500 West 120th Street New York NY 10027 USA New York New York 10027 UNITED STATES.

The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a training approach for empirical interatomic potentials (EIPs) which is well suited for capturing phonons and phonon-related properties. Our approach is based on direct comparisons of the second- and third-order irreducible derivatives between an EIP and the Born-Oppenheimer potential within density functional theory (DFT) calculations. Irreducible derivatives fully exploit space group symmetry and allow for training without redundant information. We demonstrate the fidelity of our approach in the context of ThOand UO, where we optimize parameters of an embedded-atom method potential in addition to core-shell interactions. Our EIPs provide thermophysical properties in good agreement with DFT and outperform widely utilized EIPs for phonon dispersion and thermal conductivity predictions. Reasonable estimates of thermal expansion and formation energies of Frenkel pairs are also obtained.

关键词： density functional theory empirical potential nuclear fuel phonon phonon transport

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Phonon and electron contributions to the thermal conductivity of VNx epitaxial layers

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Physical Review materials 2017年第6期1卷 065002-065002页

作者： Qiye Zheng Antonio B. Mei Mohit Tuteja Davide G. Sangiovanni Lars Hultman Ivan Petrov J. E. Greene David G. Cahill Department of Materials Science and Engineering Frederick Seitz Materials Research Laboratory University of Illinois at Urbana-Champaign 104 South Goodwin Urbana Illinois 61801 USA Atomistic Modelling and Simulation ICAMS Ruhr-Universität Bochum D-44801 Bochum Germany Department of Physics (IFM) Linköping University SE-581 83 Linköping Sweden

Thermal conductivities of VNx/MgO(001) (0.76≤x≤1.00) epitaxial layers, grown by reactive magnetron sputter deposition, are measured in the temperature range 300<T<1000K using time-domain thermoreflectance (TDT... 详细信息

Thermal conductivities of VNx/MgO(001) (0.76≤x≤1.00) epitaxial layers, grown by reactive magnetron sputter deposition, are measured in the temperature range 300

关键词： Elastic modulus Electrical conductivity Electron thermal conductivity Lattice thermal conductivity Metals Thermal conductivity Thin films Boltzmann theory Crystal structures Drude model Epitaxy Laser techniques Resistivity measurements Rutherford back scattering spectroscopy Sputtering Thermoreflectance X-ray diffraction

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Effects of surface vibrations on interlayer mass-transport: ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands

arXiv

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arXiv 2017年

作者： Sangiovanni, D.G. Mei, A.B. Edström, D. Hultman, L. Chirita, V. Petrov, I. Greene, J.E. Atomistic Modelling and Simulation ICAMS Ruhr-Universität Bochum BochumD-44801 Germany Linköping University LinköpingSE-58183 Sweden Departments of Materials Science Physics Frederick Seitz Materials Research Laboratory University of Illinois UrbanaIL61801 United States Department of Materials Science and Engineering Cornell University IthacaNY14853 United States

We carry out density-functional ab initio molecular dynamics (AIMD) simulations of Ti adatom (Tiad) migration on, and descent from, TiN -faceted epitaxial islands on TiN(001) at temperatures T ranging from 1200 to 2400 K. Adatom-descent energy-barriers determined via ab initio nudged-elastic-band calculations at 0 Kelvin suggest that Ti interlayer transport on TiN(001) occurs essentially exclusively via direct hopping onto a lower layer. However, AIMD simulations reveal comparable rates for Tiad descent via direct-hopping vs. push-out/exchange with a Ti island edge atom for T ≥ 1500 K. We demonstrate that the effect is due to surface vibrations, which yield considerably lower activation energies at finite temperatures by significantly modifying the adatom push/out-exchange reaction pathway. Copyright © 2017, The Authors. All rights reserved.

关键词： Adatoms

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An environment for sustainable research software in Germany and beyond: Current state, open challenges, and call for action

arXiv

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arXiv 2020年

作者： Anzt, Hartwig Bach, Felix Druskat, Stephan Löffler, Frank Loewe, Axel Renard, Bernhard Y. Seemann, Gunnar Struck, Alexander Achhammer, Elke Aggarwal, Piush Appel, Franziska Bader, Michael Brusch, Lutz Busse, Christian Chourdakis, Gerasimos Dabrowski, Piotr W. Ebert, Peter Flemisch, Bernd Friedl, Sven Fritzsch, Bernadette Funk, Maximilian D. Gast, Volker Goth, Florian Grad, Jean-Noël Hermann, Sibylle Hohmann, Florian Janosch, Stephan Kutra, Dominik Linxweiler, Jan Muth, Thilo Peters-Kottig, Wolfgang Rack, Fabian Raters, Fabian H.C. Rave, Stephan Reina, Guido Reißig, Malte Ropinski, Timo Schaarschmidt, Joerg Seibold, Heidi Thiele, Jan P. Uekerman, Benjamin Unger, Stefan Weeber, Rudolf Germany Innovative Computing Lab University of Tennessee KnoxvilleTN United States Department of English Studies Friedrich Schiller University Jena Germany Germany Department of Computer Science Humboldt-Universität zu Berlin Germany Heinz Nixdorf Chair for Distributed Information Systems Friedrich Schiller University Jena Germany Michael Stifel Center Jena Germany Center for Computation and Technology Louisiana State University Baton Rouge United States Germany Robert Koch Institute Berlin Germany Hasso Plattner Institute Faculty of Digital Engineering University of Potsdam Germany Institute for Experimental Cardiovascular Medicine University Heart Centre Freiburg Bad Krozingen Germany Faculty of Medicine University of Freiburg Freiburg Germany Matters of Activity. Image Space Material. Cluster of Excellence at Humboldt-Universität zu Berlin Germany Technische Universität München Germany Language Technology Lab Universität Duisburg-Essen Germany Germany Department of Informatics Technical University of Munich Germany Technische Universität Dresden Germany Deutsches Krebsforschungszentrum Heidelberg Germany Scientific Computing in Computer Science Technical University Munich Germany School of Computing Communication and Business Hochschule für Technik und Wirtschaft Berlin Germany Center for Bioinformatics Saar Saarland Informatics Campus Germany Institute for Modelling Hydraulic and Environmental Systems University of Stuttgart Germany Berlin Institute of Health Germany Scientific Computing Alfred Wegener Institute Helmholtz Center for Polar and Marine Research Bremerhaven Germany Max-Planck-Gesellschaft e.V. Institut für Theoretische Physik und Astrophysik Universität Würzburg Germany Institut für Computerphysik University of Stuttgart Germany University Library University of Stuttgart Germany Universität Bremen Germany Max Planck Institute of Molecular Cell Biology and Genetics Dresden Germany European Molecular Biology Laboratory Heidelb

Research software has become a central asset in academic research. It optimizes existing and enables new research methods, implements and embeds research knowledge, and constitutes an essential research product in itself. Research software must be sustainable in order to understand, replicate, reproduce, and build upon existing research or conduct new research effectively. In other words, software must be available, discoverable, usable, and adaptable to new needs, both now and in the future. Research software therefore requires an environment that supports sustainability. Hence, a change is needed in the way research software development and maintenance are currently motivated, incentivized, funded, structurally and infrastructurally supported, and legally treated. Failing to do so will threaten the quality and validity of research. In this paper, we identify challenges for research software sustainability in Germany and beyond, in terms of motivation, selection, research software engineering personnel, funding, infrastructure, and legal aspects. Besides researchers, we specifically address political and academic decision-makers to increase awareness of the importance and needs of sustainable research software practices. In particular, we recommend strategies and measures to create an environment for sustainable research software, with the ultimate goal to ensure that software-driven research is valid, reproducible and sustainable, and that software is recognized as a first class citizen in research. This paper is the outcome of two workshops run in Germany in 2019, at deRSE19 - the first International Conference of Research Software Engineers in Germany - and a dedicated DFG-supported follow-up workshop in Berlin. Copyright © 2020, The Authors. All rights reserved.

关键词： Software design

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Elastic and Optoelectronic Properties of KCdF3:ab initio Calculations through LDA/GGA/TB-mBJ within FP-LAPW Method

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Chinese Physics Letters 2015年第1期32卷 108-112页

作者： K. Ephraim Babu N. Murali K. Vijaya Babu B. Kishore Babu V. Veeraiah Modelling and Simulation in Materials Science Laboratory Department of Physics Andhra University Visakhapatnam 530003 Andhra Pradesh India Department of Engineering Chemistry A UCE(A) Andhra University Visakhapatnam 530003 Andhra Pradesh India

Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic per- ovskite KCdF3. Tile Kohn Sham equations are solved by applying the full potential linearized augmented plane wave （FP-LAPW） method. The exchange correlation effects are included through the local density approximation （LDA ）, generalized gradient approximation （GGA） and modified Becke-Johnson （mBJ） exchange potential The calculated lattice constant is in good agreement with the experimental result. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young＇s modulus and Poisson＇s ratio are calculated. KCdF3 is ductile and elastically anisotropic. The calculations of the electronic band structure, density of states （DOS） and charge density show that this compound has an indirect energy band gap （M-F） with a mixed ionic and covalent bonding. The contribution of the different bands is analyzed from the total and partial density of states curves. Optical response of the dielectric functions, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of O-40eV. The compound KCdF3 can be used for high-frequency optical and optoelectronic devices.

关键词： GGA Cd Elastic and Optoelectronic Properties of KCdF3:ab initio Calculations through LDA/GGA/TB-mBJ within FP-LAPW Method LDA FP

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3D CFD-DEM study of gas-solids flow and heat transfer in a full-loop circulating fluidized bed

3D CFD-DEM study of gas-solids flow and heat transfer in a f...

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11th International Conference on Fluidized Bed Technology, CFB 2014

作者： Wahyudi, H. Chu, K.W. Yu, A.B. Laboratory for Simulation and Modelling of Particulate Systems School of Materials Science and Engineering The University of New South Wales Sydney Australia

In this work, an extended CFD-DEM approach is developed to study the gas-solids flow and heat transfer between bed and riser wall in three-dimensional full-loop circulating fluidized bed. The effects of some operational, such as superficial gas velocity and solids inventory, on the heat transfer coefficient between bed and riser wall are investigated. The governing heat transfer modes such as wall-fluid convection, wall-particle conduction, are then discussed to gain better understanding about heat transfer between bed and wall in circulating fluidized beds. This work demonstrates that the developed 3D CFD-DEM approach could be a useful tool to study the coupled fluid flow and heat transfer in such a complex system.

关键词： Fluidization

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Cooling rate dependence of polymorph selection during rapid solidification of liquid metal zinc

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Transactions of Nonferrous Metals Society of China 2015年第12期25卷 4072-4079页

作者：田泽安周丽丽莫云飞梁永超刘让苏贵州大学大数据与信息工程学院贵阳550025 赣南医学院信息工程学院赣州341000 Laboratory for Simulation and Modelling of Particulate Systems School of Materials Science and Engineering University of New South Wales 湖南大学物理与微电子科学学院长沙410082

The polymorph selection during rapid solidification of zinc melt was investigated by molecular dynamics simulation. Several methods including g（r）, energy, CNS, basic cluster and visualization were used to analyze the results. The results reveal that the cooling rate has no observable effect on the microstructure as TTc（Tc is the onset temperature of crystallization）; and at the first stage of crystallization, although microstructures are different, the morphologies of nucleus are similar, which are composed of HCP and FCC layers; the polymorph selection of cooling rate finally takes place at the second stage of crystallization： at a high cooling rate, the rapid increase of FCC atoms leads to a FCC crystal mixed with less HCP structures; while at a low cooling rate, HCP atoms grow at the expense of FCC atoms, resulting in an almost perfect HCP phase. The results reveal that the cooling rate is one of the important factors for polymorph selection.

关键词： polymorph selection crystal structure rapid solidification metal zinc molecular dynamics simulation

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Experimental studies of segregation in gas fluidization of ellipsoidal particles

Experimental studies of segregation in gas fluidization of e...

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11th International Conference on Fluidized Bed Technology, CFB 2014

作者： Gan, Jieqing Xu, Yingbo Zhou, Zongyan Yu, Aibing Laboratory for Simulation and Modelling of Particulate Systems School of Materials Science and Engineering The University of New South Wales Sydney NSW 2052 Australia

In this work, segregation of non-spherical particles in gas fluidization is studied by physical experiments. The shapes considered are spheroids with aspect ratio varying from 0.1 to 5.0. It is revealed that binary mixtures of ellipsoids have a higher minimum fluidization velocity than mono-shaped ellipsoids. Segregation occurs in binary-shaped mixtures within a narrow gas velocity range and large shape difference. Initial packing conditions have negligible influence on the final segregation degree.

关键词： Binary mixtures

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Investigation of optoelectronic properties of cubic perovskite LaGaO3

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AIP Conference Proceedings 2014年第1期1620卷 173-178页

作者： K. Ephraim Babu N. Murali K. Vijaya Babu Paulos Taddesse Shibeshi V. Veeraiah Modelling and Simulation in Materials Science Laboratory Department Of Physics Andhra University Visakhapatnam-530 003 India

The structural, electronic, bonding and optical properties of cubic perovskite LaGaO3 have been calculated using the full-potential linearized augmented plane wave (FP-LAPW) method in the density functional theory (DFT) as embodied in WIEN2k code. The modified Becke-Johnson (mBJ) potential is applied for the calculation of electronic and optical properties. The calculated lattice constant is in good agreement with the experimental result. The predicted band structure shows an indirect (M-X) band gap of 4.22 eV. The bonding in the material is of mixed covalent and ionic nature. Optical properties like dielectric function, refractive index, reflectivity, conductivity and absorption coefficient are presented.

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Structural evolution in the packing of uniform spheres

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Physical Review E 2014年第3期89卷 032202-032202页

作者： Z. A. Tian K. J. Dong A. B. Yu []Laboratory for Simulation and Modelling of Particulate Systems School of Materials Science and Engineering University of New South Wales Sydney NSW 2052 Australia

Structural analysis is very important to understanding the physics of atomic or particle systems of various types. However, properly characterizing the structures at different packing fraction ρ is still a challenge. Here we analyze the local structure, in terms of the so-called common-neighbor-subcluster (CNS), of sphere packings with ρ ∈ (0.2, 0.74). We show that although complicated in structure, there are totally 39 kinds of CNSs of which 12 are dominant. The evolution of these CNSs with the increase of ρ is quantified, and the rules governing the evolution are explored. The results are found to be useful in constructing a comprehensive picture about the critical states and their transition in sphere packing.

关键词： STRUCTURAL analysis (Engineering) PACKING fractions UNIFORM spaces PHASE transformations (Physics) MICROCLUSTERS CRITICAL point ATOMS

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