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Littérature scientifique sur le sujet « Embedded atom potentials »

Auteur : Grafiati
Publié le 9 mars 2023
Mis à jour le 11 mars 2023

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Articles de revues sur le sujet "Embedded atom potentials"

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Doyama, Masao, et Y. Kogure. « Embedded atom potentials in fcc metals ». Radiation Effects and Defects in Solids 142, no 1-4 (juin 1997) : 107–14. http://dx.doi.org/10.1080/10420159708211600.

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Hoover, Wm G., et Siegfried Hess. « Anisotropic plasticity with embedded-atom potentials ». Physica A : Statistical Mechanics and its Applications 267, no 1-2 (mai 1999) : 98–110. http://dx.doi.org/10.1016/s0378-4371(98)00671-2.

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Belashchenko, D. K. « Embedded atom method potentials for alkali metals ». Inorganic Materials 48, no 1 (23 décembre 2011) : 79–86. http://dx.doi.org/10.1134/s0020168512010037.

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Baskes, M. I., et R. A. Johnson. « Modified embedded atom potentials for HCP metals ». Modelling and Simulation in Materials Science and Engineering 2, no 1 (1 janvier 1994) : 147–63. http://dx.doi.org/10.1088/0965-0393/2/1/011.

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Pasianot, R., et E. J. Savino. « Embedded-atom-method interatomic potentials for hcp metals ». Physical Review B 45, no 22 (1 juin 1992) : 12704–10. http://dx.doi.org/10.1103/physrevb.45.12704.

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Yuan, Xiao-Jian, Nan-Xian Chen, Jiang Shen et Wangyu Hu. « Embedded-atom-method interatomic potentials from lattice inversion ». Journal of Physics : Condensed Matter 22, no 37 (31 août 2010) : 375503. http://dx.doi.org/10.1088/0953-8984/22/37/375503.

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Horstemeyer, M. F., M. I. Baskes et S. J. Plimpton. « Computational nanoscale plasticity simulations using embedded atom potentials ». Theoretical and Applied Fracture Mechanics 37, no 1-3 (décembre 2001) : 49–98. http://dx.doi.org/10.1016/s0167-8442(01)00090-8.

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Doyama, Masao, et Y. Kogure. « Embedded atom potentials in fcc and bcc metals ». Computational Materials Science 14, no 1-4 (février 1999) : 80–83. http://dx.doi.org/10.1016/s0927-0256(98)00076-7.

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Hu, Wangyu, Bangwei Zhang, Baiyun Huang, Fei Gao et David J. Bacon. « Analytic modified embedded atom potentials for HCP metals ». Journal of Physics : Condensed Matter 13, no 6 (25 janvier 2001) : 1193–213. http://dx.doi.org/10.1088/0953-8984/13/6/302.

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BILIĆ, A., B. V. KING et D. J. O'CONNOR. « EMBEDDED ATOM METHOD STUDY OF SURFACE ALLOYING OF Al ON Pd(001) ». Surface Review and Letters 06, no 03n04 (juin 1999) : 399–404. http://dx.doi.org/10.1142/s0218625x99000408.

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We have simulated the structure and energetics of thin films created by the deposition of Al onto Pd (001). The study has been carried out within the semiempirical embedded atom method (EAM), utilizing a Pd–Al potential from the literature and two other alloy potentials generated from elemental potentials. Only one of the potentials reproduces the experimentally observed reconstruction. Problems with the construction and validity of the alloy potentials are highlighted.
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Thèses sur le sujet "Embedded atom potentials"

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Gibson, Joshua S. « From Development of Semi-empirical Atomistic Potentials to Applications of Correlation Consistent Basis Sets ». Thesis, University of North Texas, 2014. https://digital.library.unt.edu/ark:/67531/metadc500219/.

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The development of the semi-empirical atomistic potential called the embedded atom method (EAM) has allowed for the efficient modeling of solid-state environments, at a lower computational cost than afforded by density functional theory (DFT). This offers the capability of EAM to model the energetics of solid-state phases of varying coordination, including defects, such as vacancies and self-interstitials. This dissertation highlights the development and application of two EAMs: a Ti potential constructed with the multi-state modified embedded atom method (MS-MEAM), and a Ni potential constructed with the fragment Hamiltonian (FH) method. Both potentials exhibit flexibility in the description of different solid-states phases and applications. This dissertation also outlines two applications of DFT. First, a study of structure and stability for solid-state forms of NixCy (in which x and y are integers) is investigated using plane-wave DFT. A ground state phase for Ni2C is elucidated and compared to known and hypothesized forms of NixCy. Also, a set of correlation consistent basis sets, previously constructed using the B3LYP and BLYP density functionals, are studied. They are compared to the well-known to the correlation consistent basis sets that were constructed with higher-level ab initio methodologies through computations of enthalpies of formation and combustion enthalpies. The computational accuracy with regard to experiment is reported.
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Acharya, Sudip. « Development of embedded atom method interatomic potentials for Ge-Sn-Si ternary and constituent binary alloys for modeling material crystallization ». Wright State University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=wright1598820359123203.

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DRAGONI, DANIELE. « Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials ». Doctoral thesis, École Polytechnique Fédérale de Lausanne, 2016. http://hdl.handle.net/10281/231122.

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Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mechanisms that determine the macroscopic properties of such material at ordinary or extreme conditions. Ab initio quantum mechanical calculations based on density-functional theory (DFT), in particular, proved to be a unique tool for this purpose. Nevertheless, in order to study large enough systems up to length- and time-scales comparable with those accessible in experiments, interatomic potentials are needed. These are typically based on functional forms driven by physical intuition and fitted on experimental data at zero/low temperature and/or on available first-principles data. Despite their vast success, however, their low flexibility limits their systematic improvement upon database extension. Moreover, their accuracy at intermediate and high temperature remains questionable. In this thesis, we first survey a selection of embedded atom method (EAM) potentials to understand their strengths and limitations in reproducing experimental thermodynamic, vibrational and elastic properties of bcc iron at finite temperature. Our calculations show that, on average, all the potentials rapidly deviate from experiments as temperature is increased. At the same time, they suggest that, despite an anomalous rapid softening of its C44 shear constant, the Mendelev03 parameterization is the most accurate among those considered in this work. As a second step, we compute the same finite-temperature properties from DFT. We verify our plane-wave spin-polarized pseudopotential implementation against selected zero temperature all-electron calculations, thus highlighting the difficulties of the semi-local generalized gradient approximation exchange and correlation functional in describing the electronic properties of iron. On the other hand, we demonstrate that after accounting for the vibrational degrees of freedom, DFT provides a good description of the thermal behavior of thermodynamic and elastic properties of α-iron up to a good fraction of the Curie temperature without the explicit inclusion of magnetic transverse degrees of freedom. Electronic entropy effects are also analyzed and shown to be of secondary importance. Finally, we attempt at generating a set of highly flexible Gaussian approximation potentials (GAP) for bcc iron that retain ab initio accuracy both at zero and finite temperature. To this end, we use a non-linear, non-parametric Gaussian-process regression, and construct a training database of total energies, stresses and forces taken from first-principles molecular dynamics simulations. We cover approximately 105 local atomic environments including pristine and defected bulk systems, and surfaces with different crystallographic orientations. We then validate the different GAP models against DFT data not directly included in the dataset, focusing on the prediction of thermodynamic, vibrational, and elastic properties and of the energetics of bulk defects.
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Fellinger, Michael Richard. « First Principles-Based Interatomic Potentials for Modeling the Body-Centered Cubic Metals V, Nb, Ta, Mo, and W ». The Ohio State University, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=osu1365516163.

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Nguyen, Thi Le Thuy. « Etude par dynamique moléculaire de l'alliage eutectique Au-Si en volume et en interaction avec un substrat de silicium ». Thesis, Grenoble, 2012. http://www.theses.fr/2012GRENI015/document.

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Ce travail a pour but l'étude des propriétés structurales, dynamiques et thermodynamiques de l'alliage Au-Si dans l'état liquide et surfondu. Nous avons utilisé des simulations de dynamique moléculaire pour déterminer ces propriétés. Les interactions interatomiques nécessaires à ces simulations ont été construites dans un modèle de type MEAM. Dans une première partie de ce travail, nous avons montré que pour la composition eutectique, la structure locale de l'alliage liquide est caractérisée par une forte affinité entre l'or et le silicium, conduisant à un ordre chimique local très important qui ralentit la formation des motifs icosaédriques, caractéristique de l'ordre structural des systèmes métalliques surfondus. Nous avons également montré que cet ordre local influence fortement les propriétés thermodynamiques et dynamiques de cet alliage liquide. Une étude plus générale autour de la composition eutectique confirme les propriétés particulières du liquide à la composition eutectique. Dans une seconde partie, nous avons étudié les propriétés de l'alliage eutectique Au-Si en interaction avec des substrats de silicium. Nous avons mis en évidence une forte structuration du liquide à l'interface, le liquide ayant la propriété de reproduire sur une couche atomique la topologie de la surface du substrat en modifiant parfois sa composition chimique. Ce comportement très particulier est relié aux propriétés de surfusion observées expérimentalement dans ces systèmes
The aim of this study is to compute structural, dynamic and thermodynamic properties in the liquid and undercooled states of Au-Si alloys using molecular dynamics simulations. The interactions are described via a modified embedded-atom model (MEAM) refined to take into account the liquid properties. In a first step, for the eutectic composition, the local structure is characterized by a strong Au-Si affinity, namely a well-pronounced chemical short-range order which leads to the slowing down of the formation of icosahedral local motifs in the undercooled regime. Moreover we have shown that this short range order strongly influences dynamic and thermodynamic properties of this liquid alloy. A more general study including compositions around the eutectic composition confirms the peculiar behavior of the eutectic alloy. In a second step, we study the behavior of the eutectic alloy in interaction with different substrates of silicon. We show that the liquid mimics the orientation of the substrate, using a one-atomic layer and a chemical composition that may differ from the eutectic one. This peculiar behavior is related to the undercooling properties experimentally observed in these systems
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Livres sur le sujet "Embedded atom potentials"

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Bian, Qiuping. Phonon spectra and thermal properties of some fcc metals using embedded-atom potentials. St. Catharines, Ont : Brock University, Dept. of Physics, 2005.

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Hamblin, Jacob Darwin. The Wretched Atom. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780197526903.001.0001.

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After the Second World War, the United States offered a new kind of atom that differed from the bombs that destroyed Hiroshima and Nagasaki. This atom would cure diseases, produce new foods, make deserts bloom, and provide abundant energy for all. It was an atom destined for the formerly colonized, recently occupied, and mostly non-white parts of the world that were dubbed the “wretched of the earth” by Frantz Fanon. The “peaceful atom” had so much propaganda potential that President Dwight Eisenhower used it to distract the world from his plan to test even bigger thermonuclear weapons. His scientists said the peaceful atom would quicken the pulse of nature, speeding nations along the path of economic development and helping them to escape the clutches of disease, famine, and energy shortfalls. That promise became one of the most misunderstood political weapons of the twentieth century. It was adopted by every subsequent US president to exert leverage over other nations’ weapons programs, to corner world markets of uranium and thorium, and to secure petroleum supplies. Other countries embraced it, building reactors and training experts. Atomic promises were embedded in Japan’s postwar recovery, Ghana’s pan-Africanism, Israel’s quest for survival, Pakistan’s brinksmanship with India, and Iran’s pursuit of nuclear independence. As The Wretched Atom shows, promoting civilian atomic energy was an immense gamble, and it was never truly peaceful. American promises ended up exporting violence and peace in equal measure. While the United States promised peace and plenty, it planted the seeds of dependency and set in motion the creation of today’s expanded nuclear club.
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Chapitres de livres sur le sujet "Embedded atom potentials"

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Asato, M., R. Tamura, N. Fujima et T. Hoshino. « Ab-Inito Data for Interatomic Interactions in Zr-Rich ZrCu Alloys and Embedded-Atom-Method Potentials ». Dans Materials Science Forum, 1259–62. Stafa : Trans Tech Publications Ltd., 2007. http://dx.doi.org/10.4028/0-87849-462-6.1259.

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Harrison, Ralph J., Arthur F. Voter et Shao-Ping Chen. « Embedded Atom Potential for BCC Iron ». Dans Atomistic Simulation of Materials, 219–22. Boston, MA : Springer US, 1989. http://dx.doi.org/10.1007/978-1-4684-5703-2_23.

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Güvenç, Z. B., J. Jellinek et A. F. Voter. « Phase Changes in Nickel Clusters from an Embedded-Atom Potential ». Dans Physics and Chemistry of Finite Systems : From Clusters to Crystals, 411–16. Dordrecht : Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-017-2645-0_52.

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« The Tight-Binding Model and Embedded-Atom Potentials ». Dans Interatomic Bonding in Solids, 157–74. Weinheim, Germany : Wiley-VCH Verlag GmbH & Co. KGaA, 2014. http://dx.doi.org/10.1002/9783527671557.ch11.

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Liu, S., I. Grinberg et A. M. Rappe. « Multiscale Simulations of Domains in Ferroelectrics ». Dans Domain Walls, 311–39. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780198862499.003.0014.

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This chapter focuses on recent studies of ferroelectrics, where large-scale molecular dynamics (MD) simulations using first-principles-based force fields played a central role in revealing important physics inaccessible to direct density functional theory (DFT) calculations but critical for developing physically-based free energy functional for coarse-grained phase-field-type simulations. After reviewing typical atomistic potentials of ferroelectrics for MD simulations, the chapter describes a progressive theoretical framework that combines DFT, MD, and a mean-field theory. It then focuses on relaxor ferroelectrics. By examining the spatial and temporal polarization correlations in prototypical relaxor ferroelectrics with million-atom MD simulations and novel analysis techniques, this chapter shows that the widely accepted model of polar nanoregions embedded in a non-polar matrix is incorrect for Pb-based relaxors. Rather, the unusual properties of theses relaxor ferroelectrics stem from the presence of a multi-domain state with extremely small domain sizes (2–10 nanometers), giving rise to a greater flexibility for polarization rotations and the ultrahigh dielectric and piezoelectric responses. Finally, this chapter discusses the challenges and opportunities for multiscale simulations of ferroelectric materials.
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Wu, Wen-Chia, Chung-Sung Yang et Yan Xu. « Twist Tetrahedral-Tilting Structure Built from Photoluminescent Cadmium Chalcogenide Clusters ». Dans Advanced Functional Materials. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.92066.

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The newly synthesized cadmium chalcogenide ternary cluster is composed by six [S3Se]2− tetrahedron units, coordinated with six Cd2+ cations. The potential cavity, calculated by the PLATON program, occupied 38.1% of crystal cell volume. The charge of unit cell is neutral. Therefore, the unit cell formula is determinate as [Cd6S18Se6]. Two strong solid-state luminescence peaks, centered at 450 nm and 498 nm, were observed from the ternary [Cd6S18Se6] clusters by λ = 370 nm radiation. The 450 nm peak is due to the porosity property of cadmium chalcogenide clusters. However, the 498 nm peak has not been reported for the cadmium chalcogenide clusters before. In this study, we demonstrate that the 498 nm peak is attributed to the embedded Se atoms confined in the [S3Se]2− unit of [Cd6S18Se6] cluster. The luminescent output from the ternary [Cd8S18Se6] cluster is stable in room temperature for more than 6 months.
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Actes de conférences sur le sujet "Embedded atom potentials"

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Park, Y. H., et J. Tang. « Calculation of Material Properties Using Molecular Dynamics Simulation ». Dans ASME 2007 Pressure Vessels and Piping Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/pvp2007-26122.

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This paper describes the calculation of material properties of copper (Cu) using the molecular dynamics method. Vacancy formation energy, bulk modulus, surface energy and melting point are calculated using different potentials such as the Morse potential and Embedded Atom Method (EAM). Results obtained from different potentials are discussed and compared with experimental results.
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Yakovenkova, Ludmila I., Vladislav V. Kirsanov, Lidia E. Karkina, Maria Y. Rabovskaya et Aleksandr N. Balashov. « Embedded-atom interatomic potentials and simulation of planar defects in intermetallic Ti 3 Al ». Dans International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, sous la direction de Alexander I. Melker. SPIE, 1999. http://dx.doi.org/10.1117/12.347413.

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Fuller, Robert, et Iyad Hijazi. « Simple Pd-Ag-H EAM Potentials for Hydrogen Storage Applications ». Dans ASME 2019 Pressure Vessels & Piping Conference. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/pvp2019-93094.

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Abstract The palladium–hydrogen system has attracted a vast amount of research interest. Palladium’s ability to absorb hydrogen at room temperature is reversible, and therefore suitable for many applications, including fuel cells, hydrogen storage, and nuclear radiation adsorption. Alloying palladium with silver can increase its performance in many applications as well as substantially lowering the materials cost. Palladium silver alloys can offer increased H diffusivity and a less pronounced miscibility gap with much improved mechanical properties over pure palladium. However, the relative insolubility of hydrogen in silver necessitates proper alloying of Pd-Ag to obtain the best combination of properties. Atomic simulations are useful in the evaluation of palladium-silver hydride systems as changes in composition can be more easily explored than with experiments. In this work we introduce fully analytical Embedded Atom Method (EAM) potentials for the Pd-Ag-H system, with fewer fitting parameters than previously developed EAM models. The central atom method is used, without the need for time-consuming molecular dynamics simulations during the fitting procedure.
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Hijazi, Iyad, Chaonan Zhang et Robert Fuller. « Potentials for PdAgCu Metal Hydrides Energy Simulations ». Dans ASME 2021 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2021. http://dx.doi.org/10.1115/imece2021-71494.

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Abstract Palladium hydride (Pd-H) is a metallic palladium that can absorb substantial amount of H at room temperature. Because this H absorption is recoverable, it can be utilized in a variety of energy applications. When Pd is alloyed with silver (Ag), sulfur poisoning remains a problem, but adding Ag improves Pd mechanical properties, boosts hydrogen permeability and solubility, and narrows the Pd-H system miscibility gap region. Pd alloyed with copper (Cu) has a lower H permeability and solubility compared to pure Pd and Pd-Ag alloys, but adding Cu gives better sulfur and carbon monoxide poisoning resistance and hydrogen embrittlement resistance, as well as better mechanical properties and a wider operating temperature range than pure Pd. These findings show that alloying Pd with a mix of Ag and Cu to make Pd-Ag-Cu ternary alloys improves Pd’s overall performance while also lowering its cost. Thus, in this paper, we provide the first embedded atom method potentials (EAM) for the quaternary hydrides Pd1-y-zAgyCuzHx. The EAM potentials can capture the preferred H occupancy locations, and determine the trends for the cohesive energies, lattice constants and elastic constants during MD simulations. The potentials also captured the existence of a miscibility gap for the Pd1-y-zAgyCuzHx and predicted it to narrow and disappear when Ag and Cu concentration increases, as was predicted by the experimental findings.
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Kumar, Navin, et Kishore Pochiraju. « Molecular Dynamics Modeling of Thermal Transport in Damaged Continua ». Dans 2008 Second International Conference on Integration and Commercialization of Micro and Nanosystems. ASMEDC, 2008. http://dx.doi.org/10.1115/micronano2008-70070.

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The interaction between the damage state and the thermal conductivity is studied in this paper. The damage propagation and the effective thermal conductivity of the damaged continuum is studied using equilibrium molecular dynamics (EMD) method based on the Green-Kubo relation. A solid gold lattice is considered and the damage is initiated and propagated by stretching two opposite ends while system is maintained at constant volume, constant temperature (NVT) condition. Both Lennard-Jones (LJ) 6–12 and embedded-atom method (EAM) potentials are used to model the inter-atomic interactions. Results are presented illustrating the load-displacement relationship during damage growth and the thermal conductivity change behavior for a selected crack length.
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Hijazi, Iyad, Yang Zhang et Robert Fuller. « A Simple EAM Potential for Hydrogen-Selective Palladium Based Membranes for Biomass Derived Syngas Processing ». Dans ASME 2018 12th International Conference on Energy Sustainability collocated with the ASME 2018 Power Conference and the ASME 2018 Nuclear Forum. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/es2018-7369.

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Biomass offers the potential to economically produce hydrogen via gasification from an abundant and renewable feedstock. When hydrogen is produced from a biomass gasifier, it is necessary to purify it from syngas streams containing components such as CO, CO2, N2, CH4, and other products. Therefore, a challenge related to hydrogen purification is the development of hydrogen-selective membranes that can operate at elevated temperatures and pressures, provide high fluxes, long operational lifetime, and resistance to poisoning while still maintaining reasonable cost. Palladium based membranes have been shown to be well suited for these types of high-temperature applications and have been widely utilized for hydrogen separation. Palladium’s unique ability to absorb a large quantity of hydrogen can also be applied in various clean energy technologies, like hydrogen fuel cells. In this paper, a fully analytical interatomic Embedded Atom Potential (EAM) for the Pd-H system has been developed, that is easily extendable to ternary Palladium based hydride systems such as Pd-Cu-H and Pd-Ag-H. The new potential has fewer fitting parameters than previously developed EAM Pd-H potentials and is able to accurately predict the cohesive energy, lattice constant, bulk modulus, elastic constants, melting temperature, and the stable Pd-H structures in molecular dynamics (MD) simulations with various hydrogen concentrations. The EAM potential also well predicts the miscibility gap, the segregation of the palladium hydride system into dilute (α) and concentrated (β) phases.
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Tang, Tian, Sungho Kim, Sebastien Groh et Mark F. Horstemeyer. « Atomistic Modeling of Fatigue Crack Growth in Magnesium Single Crystals Under Cyclic Loading ». Dans ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-10802.

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The fatigue crack propagation behavior of magnesium single crystal was analyzed using molecular dynamics simulation. The inter-atomic potential used in this investigation is Embedded Atom Method (EAM) potentials. The studies of the influences of crystal orientation and strain rate were perfomred using CC (center crack) and EC (edge crack) specimen. For CC specimen, the periodic boundary conditions were assigned in the x and z direction, while for EC specimen, only z direction was allowed periodic boundary conditions. In order to study the orientation dependence of fatigue crack growth mechanism, ten crystal orientations of initial crack, namely, orientation A-(12¯10) [101¯0], orientation B-(101¯0)[12¯10], orientation C-(101¯0)[0001], orientation D-(12¯10)[0001], orientation E-(0001)[101¯0], orientation F-(0001)[12¯10], orientation G (101¯1)[1¯012], orientation H (101¯1)[12¯10], orientation I (101¯2)[101¯1], and orientaton J (101¯2)[12¯10] were analyzed and the simulation results reveal that the fatigue crack growth rate and the crack path vary significantly with the crystallographic orientations of initial crack. The growth rate of orientaton G is the highest and the resistance of fatigue crack growth of orientation B is the highest. A CC specimen was employed to demonstrate the fatigue damage caused by pyramidal slip band under increased maximum strain cyclic loading in the specimen of orientation E. The analysis of the influences of strain rate was carried out on the orientation C, D, F, and G and the results revealed that the growth rate of fatigue crack decreasing with increasig strain rate. Fatigue growth rate can be expressed by da/dN = cΔCTOD, where the constant c was determined by the present atomistic simulations. The values of the constant c are large and vary widely from on orientation to another.
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Pan, Li, Don R. Metzger et Marek Niewczas. « The Meshless Dynamic Relaxation Techniques for Simulating Atomic Structures of Materials ». Dans ASME 2002 Pressure Vessels and Piping Conference. ASMEDC, 2002. http://dx.doi.org/10.1115/pvp2002-1284.

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Traditionally, Molecular Dynamics combined with pair potential functions or the Embedded Atom Method (EAM) is applied to simulate the motion of atoms. When a defect is generated in the crystalline lattice, the equilibrium of atoms around it is destroyed. The atoms move to find a new place where the potential energy in the system is minimum, which could result in a change of the local atomic structure. The present paper introduces new Dynamic Relaxation algorithm, which is based on explicit Finite Element Analysis, and pair or EAM potential function, to find equilibrium positions of the block of atoms containing different structural defects. The internal force and stiffness at the atoms (nodes) are obtained by the first and second derivatives of the potential energy functions. The convergence criterion is based on the Euclidean norm of internal force being close to zero when the potential energy is minimum. The damping ratio affects the solution path so that different damping ratios could lead to different minimum potential energy and equilibrium shapes. The numerical responses and results by applying free boundary conditions and certain periodic boundary conditions are presented. The choice of scaled mass of atoms, proper time step and damping appropriate for the efficient and stable simulation is studied.
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Ji, Pengfei, Yiming Rong, Yuwen Zhang et Yong Tang. « Molecular Dynamics Investigation of Phase Change Induced by Ultrafast Laser Irradiation ». Dans ASME 2017 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/imece2017-70143.

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Irradiated by ultrafast laser pulse, the phase change phenomena in aluminum film are investigated via molecular dynamics simulation. The embedded-atom method potential is employed to describe atomic interactions. The laser heating is modeled by adding a kinetic energy term to the laser pulse irradiated atom at each time step. The resolidification is realized by thermal conduction to cool down locally melted atoms. The temporal and spatial distribution of atomic motion is recorded to compute the temperature evolution and structure change during melting and resolidification processes. The interface between solid and liquid is identified via Ackland analysis. Due to the temperature difference, diffraction profile of the resolidified aluminum is found different from the aluminum before laser irradiation. The simulation results provide helpful information on the atomic scale temperature variation and structure transformation underlying ultrafast laser induced phase change.
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Tokumasu, Takashi, et Daigo Ito. « The Dependence of Molecular Motion on the Dissociative Adsorption of H2 on Pt(111) ». Dans ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference collocated with the ASME 2007 InterPACK Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/ht2007-32590.

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The dependence of molecular motion on the dissociative adsorption mechanism of hydrogen molecule (H2) on platinum (Pt) surface was studied by Molecular Dynamics (MD) method. An interaction between atoms was considered by the Embedded Atom Method (EAM). A potential between an H atom and a Pt atom was determined from results of Density Functional Theory (DFT). Dissociation probabilities of three surface conditions, that is, (1) when the surface temperature is 300 K, (2) when the surface temperature is 0 K with allowing motion of the surface atoms and (3) when the surface temperature is 0 K with prohibiting motion of the surface atoms, were obtained. From results of the simulations, the effect of surface motion on dissociation probability was analyzed as a function of initial energy of the dissociating molecule or the surface conditions. First, it was concluded that the increase in the dissociation probability of the case (3) by the increase in the initial translational energy of H2 molecule is gentle compared with those of the other cases. Additionally, the minimum initial translational energy of H2 molecule of case (3) at which the H2 molecule can dissociate is the smallest among all of three cases. It was found that this is because the range of the dissociation barrier distribution for the case (3) is wider than those for the other cases due to the thermal motion of surface atoms. Moreover, the effect of translational and rotational motion of molecule on the dissociation probability was analyzed. It was concluded that the dissociation probability increases with the increase in the translational energy while it decreases with the increase in the rotational energy when the rotational energy is small.
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