Relevant bibliographies by topics / Tersoff

Academic literature on the topic 'Tersoff'

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Published: 9 March 2023
Last updated: 10 March 2023

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Journal articles on the topic "Tersoff"

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LeGoues, F. K., P. M. Mooney, and J. Tersoff. "LeGoues, Mooney, and Tersoff reply." Physical Review Letters 72, no. 25 (June 20, 1994): 4056. http://dx.doi.org/10.1103/physrevlett.72.4056.

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Oluwajobi, Akinjide O., and Xun Chen. "Choosing Appropriate Interatomic Potentials for Nanometric Molecular Dynamics (MD) Simulations." Key Engineering Materials 686 (February 2016): 194–99. http://dx.doi.org/10.4028/www.scientific.net/kem.686.194.

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There is a need to choose appropriate interatomic empirical potentials for the molecular dynamics (MD) simulation of nanomachining, so as to represent chip formation and other cutting processes reliably. Popularly applied potentials namely; Lennard-Jones (LJ), Morse, Embedded Atom Method (EAM) and Tersoff were employed in the molecular dynamics simulation of nanometric machining of copper workpiece with diamond tool. The EAM potentials were used for the modelling of the copper-copper atom interactions. The pairs of EAM-Morse and EAM-LJ were used for the workpiece-tool (copper-diamond) atomic interface. The Tersoff potential was used for the carbon-carbon interactions in the diamond tool. Multi-pass simulations were carried out and it was observed that the EAM-LJ and the EAM-Morse pair potentials with the tool modelled as deformable with Tersoff potential were best suitable for the simulation. The former exhibit the lowest cutting forces and the latter has the lowest potential energy.
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Mahdizadeh, Sayyed Jalil, and Golnoosh Akhlamadi. "Optimized Tersoff empirical potential for germanene." Journal of Molecular Graphics and Modelling 72 (March 2017): 1–5. http://dx.doi.org/10.1016/j.jmgm.2016.11.009.

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Zhang, Zhi Bo, and Herbert M. Urbassek. "Comparative Study of Interatomic Interaction Potentials for Describing Indentation into Si Using Molecular Dynamics Simulation." Applied Mechanics and Materials 869 (August 2017): 3–8. http://dx.doi.org/10.4028/www.scientific.net/amm.869.3.

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We compare the performance of three interatomic interaction potentials for describing the evolution of plasticity and phase transformations in Si: the well established Stillinger-Weber potential, a recent modification used in the description of Al/Si composites, and a modification of the well known Tersoff potential. We show that the generation of dislocations and the evolution of plasticity are well described by the Stillinger-Weber potential and its modification, while the phase transformation to the high-pressure bct5 modification and the subsequent amorphization are better included in the modified Tersoff potential.
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YAN, WANJUN, QUAN XIE, TINGHONG GAO, and XIAOTIAN GUO. "MICROSTRUCTURAL EVOLUTION OF SiC DURING MELTING PROCESS." Modern Physics Letters B 27, no. 31 (December 3, 2013): 1350231. http://dx.doi.org/10.1142/s021798491350231x.

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Microstructural evolution of SiC during melting process is simulated with Tersoff potential by using molecular dynamics. Microstructural characteristics are analyzed by radial distribution function, angle distribution function and Voronoi polyhedron index. The results show that the melting point of SiC with Tersoff potential is 3249 K. Tersoff potential can exactly describe the changes of bond length, bond angle and Voronoi clusters during the process of melting. Before melting, the length of the C – C bond, Si – Si bond and Si – C bond is 3.2, 3.2 and 1.9 Å, respectively. The bond angle distributes near the tetrahedral bond angle 109°, and the Voronoi clusters are all (4 0 0 0) tetrahedron structures. After melting, the C – C bond and Si – Si bond are reduced, while the Si – C bond is almost unchanged. The range of bond angle distribution is wider than before, and most of the (4 0 0 0) structures turn into three-fold coordinated structures, (2 3 0 0), (0 6 0 0) and (2 2 2 0) structures. The simulation results clearly present the microstructural evolution properties of SiC during the melting process.
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Kang, Jeong Won, and Ho Jung Hwang. "Comparison of III- Nitride Nanotubes: Atomistic Simulations." Materials Science Forum 449-452 (March 2004): 1185–88. http://dx.doi.org/10.4028/www.scientific.net/msf.449-452.1185.

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We have investigated the single-wall boron-, aluminum- and gallium-nitride nanotubes using atomistic simulations based on the Tersoff potential. The Tersoff potential for III-nitride effectively describes the properties of III-nitride nanotubes. Structures, energetic and nanomechanics of III-nitride nanotubes were investigated and compared with each other. Young’s moduli of III-N nanotubes were lower than that of CNT. Though the graphite-like sheet formation of AlN was very difficult, since the elastic energy per atom to curve the sheet into cylinder for AlN was very low, if graphite-like sheets of AlN were formed, the extra cost to produce the tubes would be very low
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XIE, X. P., M. H. LIANG, Z. M. CHOO, and S. LI. "A COMPARATIVE SIMULATION STUDY OF SILICON (001) SURFACE RECONSTRUCTION USING DIFFERENT INTERATOMIC POTENTIALS." Surface Review and Letters 08, no. 05 (October 2001): 471–75. http://dx.doi.org/10.1142/s0218625x01001397.

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We have performed a comparative study of Si (001) surface reconstruction employing molecular dynamics simulation using the interatomic potentials of Stillinger–Weber, Tersoff and Bazant–Kaxiras. Simulations were carried out for temperatures at 300 K and 1000 K using each of these three potentials. At 300 K, the three potentials were found to generate surface features comprising mainly the simple (2 × 1) reconstruction. At 1000 K, more complex reconstruction similar to the p (2 × 2) and c (2 × 2) patterns was observed on the surfaces of Stillinger–Weber and Tersoff crystals while the surface generated on Bazant–Kaxiras crystal is characterized by disorderliness with no identifiable pattern of reconstruction.
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Shi, Liping, Xiaoliang Ma, Mingwei Li, Yesheng Zhong, Lin Yang, Weilong Yin, and Xiaodong He. "Molecular dynamics simulation of phonon thermal transport in nanotwinned diamond with a new optimized Tersoff potential." Physical Chemistry Chemical Physics 23, no. 14 (2021): 8336–43. http://dx.doi.org/10.1039/d1cp00399b.

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Powell, Dave, Max A. Migliorato, and Anthony G. Cullis. "The Tersoff potential for phonons in GaAs." Physica E: Low-dimensional Systems and Nanostructures 32, no. 1-2 (May 2006): 270–72. http://dx.doi.org/10.1016/j.physe.2005.12.051.

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He, Yang Jun, and Gui Jun Zhang. "Global Optimization of Tersoff Clusters Using Differential Evolution with Inexact Line Search." Applied Mechanics and Materials 48-49 (February 2011): 565–68. http://dx.doi.org/10.4028/www.scientific.net/amm.48-49.565.

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Differential Evolution with Inexact Line Search (DEILS) is proposed to determination of the ground-state geometry of atom clusters. DEILS algorithm adopts probabilistic inexact line search method in acceptance rule of differential evolution to accelerate the convergence as the region of global minimum is approached. More realistic many-body potential energy functions, namely the Tersoff and Tersoff-like semi-empirical potentials for silicon, are considered. Numerical studies indicate that the new algorithm is considerably faster and more reliable than original differential evolution algorithm, especially for large-scale global optimization problem of MBP6/Si(C). Moreover, some ground-state solutions, which are superior to the known best solution given in literature, are reported.
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Dissertations / Theses on the topic "Tersoff"

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Shai, Moshibudi. "Computational and experimental studies of graphene and carbon nanotubes." Thesis, University of Limpopo, 2016. http://hdl.handle.net/10386/1562.

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Thesis (M. Sc. (Physics)) -- University of Limpopo, 2016.
Bilayer graphene and single-walled carbon nanotubes were studied through classical molecular dynamics using Tersoff potential. The Tersoff potential has been the most successful model to replicate much of the semiconducting properties in carbon structures. The simulations were performed within a canonical (NVT) ensemble for structural properties and isothermal–isobaric ensemble (NPT) for thermodynamic properties of both materials. The bilayer graphene consists of two models of 64 and 256 atoms. Single-walled carbon nanotubes consist of three chiral structures of 264 atoms which is cnt(12,10), 260 atoms which is cnt(10,12) and armchair structure of 312 atoms which is cnt(12,12). The structural and thermodynamics properties were investigated in a range of temperature from 300 - 5000 K. It has been found that some of the properties of the graphene and carbon nanotube are similar. Graphene256 was found to be more stable than graphene64 and the armchair cnt(12,12) appears to be more mechanically stable than chiral cnt(12,10). Graphene and single-walled carbon nanotubes were also studied using X-ray diffraction and atomic force microscopy (AFM). The lattice constant for both materials were calculated and they agree well with the computational results. For carbon nanotubes, different solvents were used for characterization using the AFM. Chloroform was the best solvent since we managed to find some bundles of carbon nanotube. For ethanol and toluene solvents we did not managed to get any bundles. The diameter of single-walled carbon nanotube was determined only on a solution that chloroform solvent was used.
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Powell, David. "Elasticity, lattice dynamics and parameterisation techniques for the Tersoff potential applied to elemental and type III-V semiconductors." Thesis, University of Sheffield, 2006. http://etheses.whiterose.ac.uk/15100/.

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The focus of this thesis is the techniques used in constructing a library of improved parameters for the Tersoff bond-order potential energy model which is used in atomistic modelling applications. The parameters presented here are for the elemental type-IV diamond structure semiconductors and the binary III-As, III-P, III-Sb and the cubic III-N compound semiconductors. The parameters are fitted to a number of experimental and DFT predicted properties of the materials including the lattice parameter, the cohesive energy, the elastic constants and the lattice dynamical properties, including phonon frequency and mode-Griineisen parameters, for three pertinent locations in the Brillouin zone. The conclusions of this work demonstrate that the elastic and dynamical properties of a material cannot be simultaneously predicted with the Tersoff potential due to a lack of flexibility in the current functional form. The balance between the radial and angular force contributions available in the bond-order term cannot replicate the delicate nature of the equilibrium in a real system and so two modifications to the Tersoff potential energy model have been proposed. The modifications include the addition of a second parameter and a linear contribution to the crystal anti-symmetry modelling term and the addition of a fourth parameter to the angular bonding term, which has been re-designed to be a more flexible summation of cosine terms. Also included in this work is: 1) a re-modelling of Keyes' relation which relates the dimensionless elastic properties of the cubic III-V semiconductors to the lattice parameter of the material to include a second-order term for the modelling of the III-N materials, 2) a simple method for the prediction of the effective ionic charge q* of the cubic III-V semiconductor materials based upon the X-point phonon energies and 3) the first Tersoff parameterisation of the materials GaP, InP, GaSb and InSb available in the literature.
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SCOPECE, DANIELE. "Surface and interface effects on the stability of SiGe nanoislands." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2012. http://hdl.handle.net/10281/28452.

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Deposition of Ge upon Si substrates is the prototype of the mechanism called Stranski- Krastanov growth, i.e. the self-assembled formation of 3D islands, following the formation of a thin, 2D Wetting Layer. As is shown in Chapter 1, the nucleation of these islands is random and non-uniform when the deposition is performed upon the standard Si(001) substrate. Deposition of SiGe on different substrates of Si can lead, however, to a high degree of uniformity. Some examples are described in Chapters 3 and 4. The aim of this thesis is to supply a quantitative analysis for some peculiar phenomena concerning island nucleation that occurs on these non-standard substrates. This is performed through the evaluation of the internal energy of the island (including also effects on the substrate) as discussed at length in Chapter 2, where the elastic, surface and edge energy contributions are described, focusing particular attention to the second one, that turns out to be quite complicated. Particular attention is devoted to the island nucleation on stepped substrates of Si (Chapter 4). An in-depth analysis of the formation of faceting upon the substrate Si(1 1 10) is carried out in Chapter 5, whereas Chapter 6 deals with the transition from the faceting to three-dimensional islands on this peculiar system. Conclusions are drawn in Chapter 7. Appendices A and B contain some additional information regarding the elastic field and the description of surfaces. In Appendix C an analysis of the strained surface energy is carried out. In Appendix D some preliminary work performed during the PhD period on other impor- tant surfaces for the SiGe system is discussed. Finally at page 203 a Curriculum Vitae is reported.
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Vargun, Bilgin. "Acceleration Of Molecular Dynamics Simulation For Tersoff2 Potential Through Reconfigurable Hardware." Master's thesis, METU, 2012. http://etd.lib.metu.edu.tr/upload/12615063/index.pdf.

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In nanotechnology, Carbon Nanotubes systems are studied with Molecular Dynamics Simulation software programs investigating the properties of molecular structure. Computational loads are very complex in these kinds of software programs. Especially in three body simulations, it takes a couple of weeks for small number of atoms. Researchers use supercomputers to study more complex systems. In recent years, by the development of sophisticated Field Programmable Gate Array (FPGA) Technology, researchers design special purpose co-processor to accelerate their simulations. Ongoing researches show that using application specific digital circuits will have better performance with respect to an ordinary computer. In this thesis, a new special co-processor, called TERSOFF2, is designed and implemented. Resulting design is a low cost, low power and high performance computing solution. It can solve same computation problem 1000 times faster. Moreover, an optimized digital mathematical elementary functions library is designed and implemented through thesis study. All of the work about digital circuits and architecture of co-processor will be given in the related chapter. Performance achievements will be at the end of thesis.
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FARGEIX, CATHERINE. "Syndrome de terson post-traumatique et vitrectomie." Saint-Etienne, 1989. http://www.theses.fr/1989STET6402.

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Belso, Laurence. "Syndrome de Terson : étude rétrospective à propos de quatre cas." Montpellier 1, 1997. http://www.theses.fr/1997MON11163.

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Terry, B. R., Gayatri Jaishankar, Jennifer Gibson, and Debra Q. Mills. "Retinal Hemorrhage: More Than Meets the Eye." Digital Commons @ East Tennessee State University, 2011. https://dc.etsu.edu/etsu-works/8864.

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JOUY, VALERIE. "A propos d'un cas de syndrome de terson par anevrysme de l'origine du tronc basilaire." Toulouse 3, 1990. http://www.theses.fr/1990TOU31020.

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Vetterle, Martin Tobias [Verfasser], and Wolfgang [Akademischer Betreuer] Schrader. "Ergebnisse der Pars-plana-Vitrektomie bei Terson-Syndrom unter ophthalmologischen und neurologischen Gesichtspunkten / Martin Vetterle. Betreuer: Wolfgang Schrader." Würzburg : Universitätsbibliothek der Universität Würzburg, 2011. http://d-nb.info/1018163417/34.

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L, STRIPPOLI, and Elena PACELLA. "SINDROME DI TERSON." Doctoral thesis, 2009. http://hdl.handle.net/11573/474097.

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Books on the topic "Tersoff"

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Domínguez, José Luis. Un Corps de femme, tiede et doux... =: Un Terso, tibio, cuerpo de mujer. Québec, Canada: Ecrits des Forges, 2009.

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Yang, Jinlong, and Qunxiang Li. Theoretical simulations of scanning tunnelling microscope images and spectra of nanostructures. Edited by A. V. Narlikar and Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.15.

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This article presents theoretical simulations of scanning tunnelling microscope (STM) images and spectra of nanostructures. It begins with an overview of the theories of STM and scanning tunnelling spectroscopy (STS), focusing on four main approaches: the perturbation or Bardeen approach, the Tersoff–Hamann approach and its extension, the scattering theory or Landauer–Bütticker approach, and the non-equilibrium Green's function or Keldysh approach. It then considers conventional STM and STS experimental investigations of various systems including clean surfaces, ad-atoms, single molecules, self-assembled monolayers, and nanostructures. It also discusses STM activities that go beyond conventional STM images and STS, such as functionalized STM tip, inelastic spectroscopy identification, manipulation, molecular electronics and molecular machines.
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Karr, Edward Allen, and Jane Dixon-Smith. Tayo Tersoo and the Hunter of Souls. Lakeside Letters, LLC, 2022.

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Karr, Edward Allen, and Jane Dixon-Smith. Tayo Tersoo and the Hunter of Souls. Lakeside Letters, LLC, 2022.

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Karr, Edward Allen, and Jane Dixon-Smith. Tayo Tersoo and the Hunter of Souls. Lakeside Letters, LLC, 2022.

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Karr, Edward Allen, and Jane Dixon-Smith. Tayo Tersoo and the Hunter of Souls. Lakeside Letters, LLC, 2022.

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Book chapters on the topic "Tersoff"

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Kumar, Rajesh, and Jashveer Singh. "Tersoff and REBO Potentials." In Forcefields for Atomistic-Scale Simulations: Materials and Applications, 187–203. Singapore: Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-3092-8_9.

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Abgaryan, Karine K., and Alexander V. Grevtsev. "Parametric Identification of Tersoff Potential for Two-Component Materials." In Advances in Theory and Practice of Computational Mechanics, 257–68. Singapore: Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-2600-8_19.

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Yuan, Ming, Qiang Liu, Quan Deng, Shengye Xiang, Lin Gan, Jinzhe Yang, Xiaohui Duan, Haohuan Fu, and Guangwen Yang. "FPGA-Accelerated Tersoff Multi-body Potential for Molecular Dynamics Simulations." In Applied Reconfigurable Computing. Architectures, Tools, and Applications, 17–31. Cham: Springer Nature Switzerland, 2022. http://dx.doi.org/10.1007/978-3-031-19983-7_2.

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Ali, M. M., and A. Törn. "Optimization of Carbon and Silicon Cluster Geometry for Tersoff Potential using Differential Evolution." In Nonconvex Optimization and Its Applications, 287–300. Boston, MA: Springer US, 2000. http://dx.doi.org/10.1007/978-1-4757-3218-4_17.

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Falco, Jeff, Sumayya J. Almarzouqi, and Andrew G. Lee, MD. "Terson Syndrome Caused by Subarachnoid Hemorrhage." In Encyclopedia of Ophthalmology, 1–2. Berlin, Heidelberg: Springer Berlin Heidelberg, 2015. http://dx.doi.org/10.1007/978-3-642-35951-4_1296-1.

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Falco, Jeff, Sumayya J. Almarzouqi, and Andrew G. Lee. "Terson Syndrome Caused by Subarachnoid Hemorrhage." In Encyclopedia of Ophthalmology, 1786–87. Berlin, Heidelberg: Springer Berlin Heidelberg, 2018. http://dx.doi.org/10.1007/978-3-540-69000-9_1296.

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Morris, R., F. Kuhn, C. D. Witherspoon, V. Mester, and J. Dooner. "Hemorrhagic Macular Cysts in Terson�s Syndrome and Its Implications for Macular Surgery." In Developments in Ophthalmology, 44–54. Basel: KARGER, 1997. http://dx.doi.org/10.1159/000060726.

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Chen, C. Julian. "Nanometer-Scale Imaging." In Introduction to Scanning Tunneling Microscopy, 166–86. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780198856559.003.0006.

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This chapter discusses the imaging mechanism of STM at the nanometer scale, where the features of interest are of about one nanometer and up. Using an s-wave tip model, using the Bardeen tunneling theory, Tersoff and Hamann showed that the STM image in this case is tip-independent: it is determined by the local density of states of the bare sample surface at Fermi level, taken at the center of curvature of the tip. The Tersoff-Hamann model has found numerous applications in interpreting the STM images, from the superstructure of surface reconstruction to the confined or scattered waves of the surface states. However, as shown by Tersoff and Hamann in their original papers, for features much smaller than one nanometer, such as at the atomic features of 0.3 nm, the non-spherical electronic states of the tip could play a significant role and thus cannot be overlooked.
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"Terson Syndrome." In Ophthalmology: Current and Future Developments, edited by Adai Pérez Montesinos, 20–23. BENTHAM SCIENCE PUBLISHERS, 2017. http://dx.doi.org/10.2174/9781681084138117020007.

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Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. "Applications of Neural Network Fitting of Potential-Energy Surfaces." In Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.003.0009.

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In this chapter, several examples of NN fitting of databases obtained using either ab initio electronic structure methods or an empirical potential will be discussed. The objective of this presentation is not to provide a complete and comprehensive review of the field nor is it to acquaint the reader with the details of the reaction dynamics of the particular systems employed as examples. It is rather to provide a clear picture of the power and limitations of NN methods for the investigation of reaction dynamics. We begin with a brief overview of the literature in the field. Neural networks provide a powerful method to effect the fitting of an ensemble of potential energy points in a database. In 1993, Blank et al. employed an NN to fit data derived from an empirical potential model for CO chemisorbed on a Ni(111) surface. Two years later, these same investigators also examined the interaction potential of H2 on a Si(100)-2 × 1 surface using a data set comprising 750 energies computed using local density functional theory. To the best of our knowledge, these were the first two examples in which NNs were employed to provide the PES for a dynamics study. Hobday et al. have investigated the energies of C-H systems by using a Tersoff potential form in which the three-body term is replaced by an NN comprising five input nodes, one hidden layer with six nodes, and an output layer. In this work, the five input elements are computed by consideration of the bond type, i.e., C-C or C-H, the three-body bond angle θ, which is input to the NN in the form (1 + cos θ)2, the connectivity of the local environment, and the second neighbor information. The method was applied to carbon clusters and a wide variety of alkanes, alkenes, alkynes, aromatics, and radicals. Comparison of the atomization energies obtained using the NN potential surfaces with experimental values showed the errors for 12 alkanes, 13 alkenes, 4 alkynes, 7 aromatics, and 12 radicals to lie in the ranges zero to 0.3 eV (alkanes), 0.1 to 1.5 eV (alkenes), 0 to 0.5 eV (alkynes), zero to 1.0 eV (aromatics), and zero to 2.8 eV (radicals).
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Conference papers on the topic "Tersoff"

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Haxha, V., R. Garg, M. A. Migliorato, I. W. Drouzas, J. M. Ulloa, P. M. Koenraad, M. J. Steer, H. Y. Liu, M. Hopkinson, and D. J. Mowbray. "The use of Abel-Tersoff potentials in atomistic simulations of InGaAsSb/GaAs." In 2008 International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD). IEEE, 2008. http://dx.doi.org/10.1109/nusod.2008.4668267.

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Uvarova, Olga, Karine Abgaryan, Dmitry Bazhanov, and Sergey Uvarov. "POTENTIAL INTERATOMIC INTERACTIONS FOR STUDYING OF CRYSTAL STRUCTURES PROPERTIES." In Mathematical modeling in materials science of electronic component. LCC MAKS Press, 2022. http://dx.doi.org/10.29003/m3086.mmmsec-2022/115-118.

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The paper presents a review of the potentials of interatomic interaction for studying the properties of structures with different types of crystal lattice. Tersoff potential, MEAM potential, and modified 2NN MEAM potential are considered.
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Hohnerbach, Markus, Ahmed E. Ismail, and Paolo Bientinesi. "The Vectorization of the Tersoff Multi-body Potential: An Exercise in Performance Portability." In SC16: International Conference for High-Performance Computing, Networking, Storage and Analysis. IEEE, 2016. http://dx.doi.org/10.1109/sc.2016.6.

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Li, Longqiu, Ming Xu, Wenping Song, Guangyu Zhang, and Andrey Ovcharenko. "Molecular Dynamics Simulation to Study the Effect of Empirical Potential Functions on Modeling of Diamond-Like Carbon." In ASME 2013 Conference on Information Storage and Processing Systems. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/isps2013-2914.

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Molecular dynamics (MD) simulations is an effective method to investigate the mechanical and tribological properties of amorphous carbon since the coordinates of all atoms can be calculated as a function of time. Several empirical potentials can be used to model the interatomic interactions of carbon atoms, including the Tersoff potential, the Reactive Bond Order (REBO) potential and its revised versions, and the Reactive Force Field (ReaxFF) potential. The choice of empirical potential is one of the fundamental and important assumptions in the MD approach since it can affect the properties of amorphous carbon during the MD simulations. In this study, liquid quenching method is used to model amorphous carbon for computational efficiency. We will study the influence of the three types of potentials, specifically the Tersoff potential, the 2nd REBO potential and the ReaxFF potential on DLC parameters. These parameters include the sp3 content as a function of density, the arrangement of the amorphous carbon atoms, hybridization and the radial distribution functions G(r).
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Uvarova, Olga, and Sergey Uvarov. "APPLICATION OF MACHINE LEARNING METHODS FOR STUDYING OF CRYSTAL STRUCTURES PROPERTIES." In Mathematical modeling in materials science of electronic component. LLC MAKS Press, 2020. http://dx.doi.org/10.29003/m1512.mmmsec-2020/34-38.

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In this work was described a model that allows obtaining the potential energy values of crystal structures using machine learning methods. The developed model was trained on the data obtained with the Tersoff and Morse potentials, using the selected parameters for Si, Ge, C, Al, W, Cu, Fe.
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Grevtsev, Aleksandr, Karine Abgaryan, and Dmitriy Bajanov. "DEVELOPMENT OF A FUNCTIONAL BASED ON TERSOFF POTENTIAL TO MODEL THE PROPERTIES OF OXIDES." In Mathematical modeling in materials science of electronic component. LLC MAKS Press, 2020. http://dx.doi.org/10.29003/m1522.mmmsec-2020/71-74.

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Valladares, Ariel A., Juan Carlos Noyola, Alexander Valladares, and R. M. Valladares. "Structural and Vibrational Studies of Nanoporous Silicon. A Novel Approach Using the Tersoff Interatomic Potential." In 2008 MRS Fall Meetin. Materials Research Society, 2008. http://dx.doi.org/10.1557/proc-1148-pp14-09.

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Guajardo-Cue´llar, Alejandro, David B. Go, and Mihir Sen. "Equilibrium Molecular Dynamics and the Thermal Behavior of Small Systems." In ASME 2010 International Mechanical Engineering Congress and Exposition. ASMEDC, 2010. http://dx.doi.org/10.1115/imece2010-37563.

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Abstract:
Equilibrium molecular dynamics can be used to investigate the heat transport due to conduction in small scale systems. The results from a molecular dynamics simulation can be used to extract the thermal behavior. In this study, an equilibrium molecular dynamics calculation of a model system using three interatomic potentials, a harmonic potential, an anharmonic potential, and the Tersoff interatomic potential, has been conducted. The characteristics of the transport are studied from the kinetic energies in the frequency domain. The power spectral density of the kinetic energy of the three different potentials is compared. This study helps to understand how heat is transported in a small system of atoms.
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9

Khadem, Masoud H., and Aaron P. Wemhoff. "Thermal Conductivity Estimation of Nano Graphene Using Equilibrium Molecular Dynamics With Andersen and Berendsen Thermostats." In ASME 2011 International Mechanical Engineering Congress and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/imece2011-62562.

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The impact of the temperature control method on the thermal conductivity of a small sheet of graphene is studied. Equilibrium Molecular Dynamics (EMD) simulations are used to evaluate the heat current fluctuations and thermal conductivity calculations. The Tersoff potential model is used to determine the covalent interactions between carbon atoms of the graphene’s honeycomb structure. Green-Kubo relations are employed to estimate thermal conductivity values. Andersen and Berendsen thermostats are separately utilized to obtain a desired temperature for the canonical (NVT) ensemble. The influence of the chosen thermostat on the estimated thermal conductivity found to be significant. The wide range of computational and experimental results shows that further work is required to confidently determine the thermal conductivity of this material.
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10

Khadem, Masoud H., and Aaron P. Wemhoff. "Molecular Dynamics Predictions of Thermal Conductivity in Graphene for Phase Change Energy Storage Applications." In ASME 2011 5th International Conference on Energy Sustainability. ASMEDC, 2011. http://dx.doi.org/10.1115/es2011-54158.

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Additives of highly-conducting nanoparticles such as graphene to a phase change material (PCM) improves PCM heat diffusion, which in turn produces better energy storage than pure PCM. Equilibrium Molecular Dynamics (EMD) simulations with Green-Kubo relations are used to predict the thermal conductivity of graphene sheets of various sizes and using different ensemble formulations. The Tersoff potential function has been implemented to model the covalent bonds between carbon atoms. The MD simulations predict an increase in thermal conductivity with graphene sheet size, and the predictions for the canonical (NVT) ensemble are consistently larger than those using the microcanonical (NVE) ensemble. The autocorrelation functions for the NVT simulations converge to zero for large sampling periods, which is not the case for NVE simulations.
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