Lennard-Jones model (shifted) for Ne with parameters from Bernardes (1958) (medium precision cutoff) v004

Newton Bernades

doi:10.25950/c8a479b6

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LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_004

Interatomic potential for Neon (Ne).
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Title A single sentence description.	Lennard-Jones model (shifted) for Ne with parameters from Bernardes (1958) (medium precision cutoff) v004
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	Lennard-Jones (LJ) parameterization for Ne. The LJ parameters epsilon and sigma are due to Bernardes (1958). The cutoff radius is set so that phi(rcut)=tol*\|phi(rmin)\|, where phi(r) is the LJ potential, 'rcut' is the cutoff radius, 'rmin' is the radius at which phi(r) is a minimum, and 'tol' is a small number. Here 'tol' is taken to be 1.e-3 for a "medium-precision". See the parameter file (.params) for more details.
Species The supported atomic species.	Ne
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Developer	Newton Bernades
Published on KIM	2020
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Bernardes N. Theory of Solid Ne, A, Kr, and Xe at 0K. Physical Review. 1958;112(5):1534–9. doi:10.1103/PhysRev.112.1534 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Bernades N. Lennard-Jones model (shifted) for Ne with parameters from Bernardes (1958) (medium precision cutoff) v004. OpenKIM; 2020. doi:10.25950/c8a479b6 [3] Tadmor EB, Lennard-Jones J. Driver for the Lennard-Jones model uniformly shifted to have zero energy at the cutoff radius v004. OpenKIM; 2020. doi:10.25950/bdffd6a6 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. Show Model Used Show All Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the . N. Admal and E. Tadmor, “The non-uniqueness of the atomistic stress tensor and its relationship to the generalized Beltrami representation,” Journal of The Mechanics and Physics of Solids. 2016. link Times cited: 16 H. Tani, K. Sakamoto, and N. Tagawa, “Conformation of Ultrathin PFPE Lubricants With Different Structure on Magnetic Disks—Direct Observation and MD Simulation,” IEEE Transactions on Magnetics. 2009. link Times cited: 18 Abstract: Three types of PFPE lubricants (Z-tetraol, TA-30, and D-4OH)… read more Abstract: Three types of PFPE lubricants (Z-tetraol, TA-30, and D-4OH) with different molecular structures were coated on magnetic disks and the conformations of these films were studied by atomic force microscopy using a fluoride-coated probe. The molecular conformations of these lubricant films were found to be different from each other. The Z-tetraol film showed the highest molecular height and lowest coverage among these lubricants. The TA-30 film showed a double-layer structure and the highest coverage among the lubricant films. The D-4OH film showed a monolayer structure and higher coverage than the Z-tetraol film. These observed were in agreement with the results of molecular dynamics simulations. In these simulations, the TA-30 film showed the highest coverage and lowest molecular height among the three lubricant films because the TA-30 molecules did not form a random coil shape and were adsorbed rigidly on the disk surface. The Z-tetraol molecules were adsorbed and formed a random coil shape. The D-4OH molecules were also adsorbed and formed a spiral shape. read less K. Ibuki and M. Ueno, “Fokker–Planck–Kramers equation treatment of dynamics of diffusion-controlled reactions using continuous velocity distribution in three dimensions,” Journal of Chemical Physics. 2003. link Times cited: 10 Abstract: A theory has been developed for the short-time dynamics of d… read more Abstract: A theory has been developed for the short-time dynamics of diffusion-controlled reactions based on the Fokker–Planck–Kramers equation (FPKE) in three dimensions. A continuous velocity distribution function has been proposed to solve the FPKE approximately. The present theory agrees better with the Langevin dynamics results than the earlier theory using a discontinuous velocity distribution. This indicates the validity of the present theory in three dimensions, because the Langevin dynamics results can be assumed to be the exact solutions to the FPKE. The theory is compared with molecular dynamics (MD) simulations in Lennard-Jones fluids to examine the applicability for realistic systems. The present theory predicts a somewhat smaller rate constant than the MD simulation in the time range of a few picoseconds. The discrepancies can be explained qualitatively in terms of the non-Markovian effect on the molecular motions. read less K. Ball and R. Berry, “Dynamics on statistical samples of potential energy surfaces,” Journal of Chemical Physics. 1999. link Times cited: 32 Abstract: Prior work [K. D. Ball and R. S. Berry, J. Chem. Phys. 109, … read more Abstract: Prior work [K. D. Ball and R. S. Berry, J. Chem. Phys. 109, 8541 (1998); 109, 8557 (1998)] has demonstrated that master equations constructed from a complete set of minima and transition states can capture the essential features of the relaxation dynamics of small systems. The current study extends this work by examining robustness of master equations based only on statistical samples of the surface topography, to make it possible to work with larger systems for which a full topographical description is either impossible or infeasible. We ask whether such “statistical” master equations can predict relaxation on the entire potential energy surface. Our test cases are Ar11 and Ar13, for which we have extensive databases: 168 geometrically distinct minima and 1890 transition states for Ar11, and 1478 minima and 17,357 saddles for Ar13 which we assume represent complete set of stationary points. From these databases we construct statistical sample sets of transition sequences, and compare relaxation predictio... read less K. Ball and R. Berry, “Realistic master equation modeling of relaxation on complete potential energy surfaces: Partition function models and equilibrium results,” Journal of Chemical Physics. 1998. link Times cited: 30 Abstract: To elucidate the role that potential surface topography play… read more Abstract: To elucidate the role that potential surface topography plays in shaping the evolution of a cluster toward equilibrium, entire sets of kinetically accessible bound-state configurations and transition states on the model potential energy surfaces of (KCl)5 and Ar9 are mapped and compared. To describe the stochastic dynamics on these surfaces in terms of transition-state theory, we require adequate approximations of the partition functions of the minima and transition states. In this paper we introduce several partition function models derived from harmonic and anharmonic approximations and compare their predicted equilibrium population distributions with those determined from canonical-ensemble molecular dynamics. We perform this comparison for both (KCl)5 and Ar9 in order to evaluate the relative performance of the models for two different types of potential surfaces. For each system, particular models are found to give results that agree better with simulation than do the results using the simple harmoni... read less L. Liu et al., “Molecular dynamics study on the enhancement of heterogeneous nucleate boiling of mixed liquid on superhydrophilic surfaces,” Applied Thermal Engineering. 2023. link Times cited: 1 L. Liu, C. Sun, Y. Li, H. Han, J. Zhu, and Z. Su, “A molecular dynamics study on the mechanism of heterogeneous bubble nucleation of mixed liquid,” International Communications in Heat and Mass Transfer. 2022. link Times cited: 2 K. Kasahara and H. Sato, “A theory of diffusion controlled reactions in polyatomic molecule system.,” The Journal of chemical physics. 2016. link Times cited: 5 Abstract: The conventional Smoluchowski equation has been extensively … read more Abstract: The conventional Smoluchowski equation has been extensively utilized to investigate diffusion controlled reactions. However, application of the equation is limited to spherical-particle system. In the present study, a new Smoluchowski equation for polyatomic molecular system is derived based on Zwanzig-Mori projection operator method and reference interaction site model (RISM) theory. The theory is applied to monoatomic molecular liquid, and the obtained time-dependent rate constant is virtually identical with that from conventional Smoluchowski equation. For diatomic molecular liquid, time-dependent distribution function and rate constant are obtained, showing a good agreement with those from molecular dynamics simulation. read less N. Inui, K. Mochiji, and K. Moritani, “A Nondestructive Method for Probing Mechanical Properties of a Thin Film Using Impacts with Nanoclusters,” International Journal of Applied Mechanics. 2016. link Times cited: 7 Abstract: The impact of an argon (Ar)-cluster ion on a thin film is ev… read more Abstract: The impact of an argon (Ar)-cluster ion on a thin film is evaluated in order to investigate a new method for probing the mechanical properties of the thin metallic film. Using a molecular dynamic (MD) method, we show that an Ar nanocluster ion with an incident velocity of 4km/s dissociates in approximately 1ps without sputtering the atoms of a target sample. After the impact, the Ar ion is scattered from the target surface with several neutral Ar atoms. The number of neutral atoms combining with the Ar ion and the velocity of the Ar ion depend on the mass density and Young’s modulus of the target. Analyzing these dependencies, we find that the mass density and Young’s modulus of thin films can be simultaneously determined by measuring the mass and velocity of the Ar-cluster ion scattered from the sample surface. read less H. C. Hoffmann et al., “High-pressure in situ 129Xe NMR spectroscopy and computer simulations of breathing transitions in the metal-organic framework Ni2(2,6-ndc)2(dabco) (DUT-8(Ni)).,” Journal of the American Chemical Society. 2011. link Times cited: 99 Abstract: Recently, we have described the metal-organic framework Ni(2… read more Abstract: Recently, we have described the metal-organic framework Ni(2)(2,6-ndc)(2)(dabco), denoted as DUT-8(Ni) (1) (DUT = Dresden University of Technology, 2,6-ndc = 2,6-naphthalenedicarboxylate, dabco = 1,4-diazabicyclo[2.2.2]octane). Upon adsorption of molecules such as nitrogen and xenon, this material exhibits a pronounced gate-pressure effect which is accompanied by a large change of the specific volume. Here, we describe the use of high-pressure in situ (129)Xe NMR spectroscopy, i.e., the NMR spectroscopic measurements of xenon adsorption/desorption isotherms and isobars, to characterize this effect. It appears that the pore system of DUT-8(Ni) takes up xenon until a liquid-like state is reached. Deeper insight into the interactions between the host DUT-8(Ni) and the guest atom xenon is gained from ab initio molecular dynamics (MD) simulations. van der Waals interactions are included for the first time in these calculations on a metal-organic framework compound. MD simulations allow the identification of preferred adsorption sites for xenon as well as insight into the breathing effect at a molecular scale. Grand canonical Monte Carlo (GCMC) simulations have been performed in order to simulate adsorption isotherms. Furthermore, the favorable influence of a sample pretreatment using solvent exchange and drying with supercritical CO(2) as well as the influence of repeated pore opening/closure processes, i.e., the "aging behavior" of the compound, can be visualized by (129)Xe NMR spectroscopy. read less M. Marder, “Cohesion of Solids.” 2010. link Times cited: 1 R. Akiyama, Y. Karino, H. Obama, and A. Yoshifuku, “Adsorption of xenon on a protein arising from the translational motion of solvent molecules.,” Physical chemistry chemical physics : PCCP. 2010. link Times cited: 14 Abstract: A simple method was used to predict binding sites and to cal… read more Abstract: A simple method was used to predict binding sites and to calculate the binding free energy for a xenon atom on a protein to determine the importance of the translational motion of water molecules in molecular recognition. We examined xenon bound on myoglobin and on a fragment of ammonium transporter. Despite the simplicity of our method, the predicted binding sites and the experimental results agree very well, and the estimated values of the free energy gain are also reasonable. We discuss the van der Waals picture of molecular recognition between a protein and a small hydrophobic molecule, such as an anesthetic molecule, which gives us a simple physical justification for the idea of a "lock and key" relationship used in conventional structure-based drug design programs. read less V. Dolocan, A. Dolocan, and V. Dolocan, “A HAMILTONIAN FOR THE BOSON–BOSON INTERACTION BASED ON ELASTIC COUPLING THROUGH FLUX LINES,” Modern Physics Letters B. 2009. link Times cited: 1 Abstract: We present a Hamiltonian for the boson–boson interaction, ba… read more Abstract: We present a Hamiltonian for the boson–boson interaction, based on elastic coupling through flux lines. This Hamiltonian may be used to study polaritons and plasmons and likewise the cohesive energy in crystals of noble gases. The presented results for crystals of noble gases are in a good agreement with experimental data. read less Y. Takagishi, T. Kubo, and T. Nakada, “Impurity effects on nucleation of supercooled Lennard-Jones melt: A molecular dynamics study,” Journal of Crystal Growth. 2009. link Times cited: 0 Y. Takagishi, T. Kubo, H. Hondoh, and T. Nakada, “Systematic study of solidification of Lennard-Jones melts including an impurity molecule,” Journal of Crystal Growth. 2008. link Times cited: 2 C. Cazorla and J. Boronat, “Atomic kinetic energy, momentum distribution, and structure of solid neon at zero temperature,” Physical Review B. 2008. link Times cited: 9 Abstract: We report on the calculation of the ground-state atomic kine… read more Abstract: We report on the calculation of the ground-state atomic kinetic energy Ek and momentum distribution of solid Ne by means of the diffusion Monte Carlo method and Aziz HFD-B pair potential. This approach is shown to perform notably for this crystal since we obtain very good agreement with respect to experimental thermodynamic data. Additionally, we study the structural properties of solid Ne at densities near the equilibrium by estimating the radial pair-distribution function, Lindemann’s ratio, and atomic density profile around the positions of the perfect crystalline lattice. Our value for Ek at the equilibrium density is 41.516 K, which agrees perfectly with the recent prediction made by Timms et al. ,4 12 K, based on their deep-inelastic neutron scattering experiments carried out over the temperature range 4 – 20 K, and also with previous path integral Monte Carlo results obtained with the Lennard-Jones and Aziz HFD-C2 atomic pairwise interactions. The one-body density function of solid Ne is calculated accurately and found to fit perfectly, within statistical uncertainty, to a Gaussian curve. Furthermore, we analyze the degree of anharmonicity of solid Ne by calculating some of its microscopic ground-state properties within traditional harmonic approaches. We provide insightful comparison to solid 4 He in terms of the Debye model in order to assess the relevance of anharmonic effects in Ne. read less K. Ibuki and M. Ueno, “Application of Fokker-Planck-Kramers equation treatment for short-time dynamics of diffusion-controlled reaction in supercritical Lennard-Jones fluids over a wide density range.,” The Journal of chemical physics. 2006. link Times cited: 4 Abstract: The validity of a Fokker-Planck-Kramers equation (FPKE) trea… read more Abstract: The validity of a Fokker-Planck-Kramers equation (FPKE) treatment of the rate of diffusion-controlled reaction at short times [K. Ibuki and M. Ueno, J. Chem. Phys. 119, 7054 (2003)] is tested in a supercritical Lennard-Jones fluid over a wide density range by comparing it with the Langevin dynamics and molecular dynamics simulations and other theories. The density n range studied is 0.323n(c)< or =n< or =2.58n(c) and the temperature 1.52T(c), where n(c) and T(c) are the critical density and temperature, respectively. For the rate of bimolecular reactions, the transition between the collision-limited and diffusion-limited regimes is expected to take place in this density range. The simulations show that the rate constant decays with time extensively at high densities, and that the magnitude of decay decreases gradually with decreasing density. The decay profiles of the rate constants obtained by the simulations are reproduced reasonably well by the FPKE treatment in the whole density range studied if a continuous velocity distribution is used in solving the FPKE approximately. If a discontinuous velocity distribution is used instead of the continuous one, the FPKE treatment leads to a rate constant much larger than the simulation results at medium and low densities. The rate constants calculated from the Smoluchowski-Collins-Kimball (SCK) theory based on the diffusion equation are somewhat smaller than the simulation results in medium and low densities when the intrinsic rate constant is chosen to adjust the steady state rate constant in the low density limit to that derived by the kinetic collision theory. The discrepancy is relatively small, so that the SCK theory provides a useful guideline for a qualitative discussion of the density effect on the rate constant. read less J. Bigeleisen, “Theoretical Basis of Isotope Effects from an Autobiographical Perspective.” 2005. link Times cited: 11 M. Przychowski, H. Wiechert, G. Marx, and G. Schönhense, “Real-space observation of xenon adsorption and desorption kinetics on graphite (0001) by photoemission electron microscopy,” Surface Science. 2003. link Times cited: 8 K. Ibuki, F. Nishiguchi, and M. Ueno, “Improved Velocity Distribution Applied to Fokker–Planck–Kramers Equation Treatment for Dynamics of Diffusion-Controlled Reactions in Two Dimensions,” Bulletin of the Chemical Society of Japan. 2003. link Times cited: 9 Abstract: The validity of theoretical treatments of short-time dynamic… read more Abstract: The validity of theoretical treatments of short-time dynamics of diffusion-controlled reaction based on the Fokker–Planck–Kramers’ equation (FPKE) has been examined using molecular dynamics (MD) simulation in two-dimensional Lennard–Jones fluids. First, we made Langevin dynamics (LD) simulation assuming that the relative diffusion coefficient is given by the sum of the self-diffusion coefficients and that the potential between the reactants is given by the potential of mean force. The LD and the MD simulation results for the time dependence of the survival probabilities of the reactants agree well. This indicates that the FPKE derived from the Langevin equation can be applied to the problem of diffusion-controlled reaction. The time-dependent Harris theory based on the FPKE and the approximation of the half-range Maxwellian velocity distribution showed disagreements with the MD simulation. Such a limitation of the theory has not been recognized in three-dimensional fluids. In the approximation used in the... read less K. Ishii, Y. Kodama, and T. Maekawa, “Microscopic dynamic analysis of heat and mass transfer,” Nonlinear Analysis-theory Methods & Applications. 1997. link Times cited: 0 C. J. Tsai and K. Jordan, “Use of the histogram and jump‐walking methods for overcoming slow barrier crossing behavior in Monte Carlo simulations: Applications to the phase transitions in the (Ar)13 and (H2O)8 clusters,” Journal of Chemical Physics. 1993. link Times cited: 116 Abstract: The histogram and jump‐walking algorithms are combined to de… read more Abstract: The histogram and jump‐walking algorithms are combined to deal efficiently with the problem of slow barrier crossing in Monte Carlo simulations. The utility of the histogram/jump‐walking scheme is illustrated by application to the (Ar)13 and (H2O)8 clusters in their ‘‘phase transition’’ regions. Slow barrier crossing behavior is particularly acute for (H2O)8 as modeled by the TIP3P potential. Even in this case, the histogram/jump‐walking algorithm proves to be quite successful at attaining equilibrium. read less S. Doyen-Lang, A. Charlier, L. Lang, M. Charlier, and E. Mcrae, “Theoretical study of charge transfer in graphite intercalation compounds,” Synthetic Metals. 1993. link Times cited: 6 P. Mohazzabi and F. Behroozi, “Vibrational Energy as a Function of Interatomic Distance in Rare‐Gas Solids. A Universal Relationship,” Physica Status Solidi B-basic Solid State Physics. 1988. link Times cited: 2 Abstract: A universal relationship between the reduced vibrational ene… read more Abstract: A universal relationship between the reduced vibrational energies and average interatomic distances is derived for rare gas solids within the Lennard-Jones (6-12) interatomic potential model. This relationship is employed to obtain the zero-point energies as well as the zero-pressure heat capacities of the rare gas solids. The overall agreement with the existing data is very good. Eine universelle Beziehung zwischen den reduzierten Schwingungsenergien und den mittleren interatomaren Abstanden wird fur feste Edelgase im Rahmen des interatomaren Lennard-Jones (6-12)-Potentialmodells abgeleitet. Diese Beziehung wird benutzt, um sowohl die Nullpunktsenergien als auch die Warmekapazitaten beim Druck null der festen Edelgase zu erhalten. Die Gesamtabereinstimmung mit den vorhandenen Werten ist sehr gut. read less S. Valkealahti and R. Nieminen, “Molecular dynamics investigation of the premelting effects of Lennard-Jones (111) surfaces,” Physica Scripta. 1987. link Times cited: 24 Abstract: Molecular dynamics simulations have been performed to study … read more Abstract: Molecular dynamics simulations have been performed to study the premelting effects of noble-gas surfaces (argon) close to but below the bulk melting temperature. In particular, the increase of disorder as a function of temperature at (111) surface has been considered. The truncated Lennard-Jones (6-12) potential is used to describe the interactions between particles. Surface premelting has been analyzed by means of total energies, trajectory plots, mean sequare displacement functions, diffusion coefficients, vacancy concentrations and two-dimensional order parameters. The (111) surface starts to disorder by vacancy formation, which leads to the premelting of the surface layer far below the bulk melting temperature. Melting proceeds via a layer-by-layer mechanism, when temperature is further increased. This study supports the earlier observations of a melting that proceeds in the direction of high packing density. read less B. Guillot, “Theoretical investigation of the dip in the far infrared absorption spectrum of dense rare gas mixtures,” Journal of Chemical Physics. 1987. link Times cited: 24 Abstract: The far infrared absorption spectrum of dense rare gas mixtu… read more Abstract: The far infrared absorption spectrum of dense rare gas mixtures is analyzed in terms of two‐, three‐, and four‐body contributions. It is argued that pair, triplet, and quadruplet terms must be accurately known at short times, in order to describe the overall spectral shape, since the long time region, where diffusion processes can occur, is drastically reduced by the range of the interaction and the cancellation effect. A model calculation is presented where each piece of the total correlation function C(t) is expressed as a Gram–Charlier series. The parameters are then estimated with the help of a lattice gas model which includes a correction to the Kirkwood superposition approximation in the case of three‐body correlations. The dip in the reduced spectral density is interpreted as a dynamical cancellation effect between two‐, three‐, and four‐body correlation functions, the role played by the cage effect at liquid density being exacerbated by the cancellation. The width and the depth of the dip are foun... read less H. Hiyagon and M. Ozima, “Partition of noble gases between olivine and basalt melt,” Geochimica et Cosmochimica Acta. 1986. link Times cited: 120 G. A. Natanson and R. Berry, “Splitting the degeneracy of harmonically-bound identical spinless bosons: Pairwise delta-function potentials,” Annals of Physics. 1984. link Times cited: 4 D. Toms and W. H. Tanttila, “Nonlinear Excitations in a Lennard-Jones Solid,” Physica Status Solidi B-basic Solid State Physics. 1980. link Times cited: 0 R. Etters and J. Kaelberer, “On the character of the melting transition in small atomic aggregates,” Journal of Chemical Physics. 1977. link Times cited: 106 Abstract: The melting transition in small clusters of N atoms is inves… read more Abstract: The melting transition in small clusters of N atoms is investigated, using a biased random walk, Monte Carlo procedure. A high density of data points, with small statistical uncertainities (about 0.3%) is generated near the melting transitions Tm(N). The results show an abrupt change in physical properties near melting, but there is no evidence that the transition is either first or second order in character. Rather, the transition is more gradual. The Tm(N) for N=13, 11, 8, and 6 are 28.75, 20.0, 10.2, and 9.6K, respectively. N=6 and 8 evaporate at TB?31 K. The low temperature structures are dynamically determined to be octahedron, pentagonal bipyramid plus one, pentagonal bipyramid plus four, and icosahedron, for N=6, 8, 11, and 13, respectively. read less Y. Hirai and S. Hyodo, “Mean residence time of potassium ions on tungsten as measured with reference to ionization efficiency,” Surface Science. 1977. link Times cited: 8 Ş. Kiliç and M. Ristig, “A generalized cell model for liquid helium and nuclear matter,” Il Nuovo Cimento B (1971-1996). 1977. link Times cited: 1 J. Kaelberer and R. Etters, “Phase transitions in small clusters of atoms,” Journal of Chemical Physics. 1977. link Times cited: 134 Abstract: The Monte Carlo method is used to calculate the average ther… read more Abstract: The Monte Carlo method is used to calculate the average thermodynamic properties of small (N?13) clusters of atoms. All cluster sizes studied exhibit fairly sharp solid–liquid, as well as liquid–gas, transitions. In addition, some of the larger clusters also undergo structural transitions between different isomeric forms. The solid–liquid transition temperature is determined by four independent tests. The melting points predicted by these tests do not differ by more than 5%. read less P. Jewsbury, “On the interpretation of rainbow scattering in gas atom/surface collisions,” Surface Science. 1975. link Times cited: 14 R. H. Prince, “Model for Production of Hydrogen Clusters,” Nature. 1973. link Times cited: 2 D. Chaturvedi and J. Baijal, “Non-Gauss Effects in Thermal-Neutron Scattering in Liquid Argon,” Journal of the Physical Society of Japan. 1971. link Times cited: 0 K. Mahesh, “Debye Model Calculations of the Mössbauer Effect of 9.3 keV Transition of Kr 83 Solid,” Journal of the Physical Society of Japan. 1970. link Times cited: 11 Abstract: The influence of temperature and pressure on the recoilless … read more Abstract: The influence of temperature and pressure on the recoilless fraction and the Mossbauer energy shift for the 9.3 keV transition of Kr 83m is evaluated using the Debye frequency distribution of the lattice vibrations of the Kr solid. The contribution to the recoilless fraction due to the lattice anharmonicity is incorporated and the results are compared with the experiment. “Mossbauer characteristic temperature” \(\varTheta_{\text{M}}\) of 42°K is suggested for the Krypton solid. A strong correlation between the recoilless fraction and the density of the solid is exhibited. read less H. Glyde, “Anharmonicity and potentials for the solidified inert gases,” Journal of Physics C: Solid State Physics. 1970. link Times cited: 10 Abstract: The parameters for a representative two-body Morse potential… read more Abstract: The parameters for a representative two-body Morse potential are determined for the solidified inert gases by fitting to 0 degrees K solid data. This is done using first the harmonic approximation and subsequently the first-order self-consistent harmonic approximation, to describe the solid at 0 degrees K. On comparing the two cases, the effect on the potential of neglecting anharmonicity is found to be insignificant for xenon and krypton, small for argon but most important for neon. For neon, dispersion curves are calculated using the potentials found in the two cases and other Lennard-Jones potentials determined using various solid models to fit the 0 degrees K properties. The effect of the potential changes on the dispersion curve is marked. read less N. S. Gillis, N. Werthamer, and T. Koehler, “Properties of Crystalline Argon and Neon in the Self-Consistent Phonon Approximation,” Physical Review. 1968. link Times cited: 136 P. Roberts, “Potential energy integrals for non-overlapping atomic wave functions.” 1966. link Times cited: 1 Abstract: An analysis is presented of the potential energy integrals a… read more Abstract: An analysis is presented of the potential energy integrals arising from the Einstein model of the solid inert gases at absolute zero. In this model two spherically symmetric non-overlapping charge distributions of arbitrary form interact via an arbitrary two-body central potential. read less B. Kamb, “Overlap Interaction of Water Molecules,” Journal of Chemical Physics. 1965. link Times cited: 24 Abstract: The dense‐phase ice VII has special features that enable its… read more Abstract: The dense‐phase ice VII has special features that enable its equilibrium lattice constant under pressure, internal energy relative to ice I, and compressibility to be calculated readily by means of the vibrational Mie—Gruneisen equation of state and the integral and derivative thereof. Experimental values or estimates for these quantities allow evaluation of the overlap energy between neighboring water molecules that are not hydrogen bonded to one another. The result is sensitive to the assumed strength of the van der Waals attraction, which cannot be evaluated independently, but in any case it conflicts with second‐virial‐coefficient interpretations in indicating a relatively greater overlap repulsion. Experimental evidence from ice VII (quenched) at atmospheric pressure, and from ice II, tends to support a van der Waals interaction at least 50% greater than given by a standard semiempirical version of the London formula. The results enable the stability of Ice VII at very high pressures (∼200 kbar) to b... read less A. Grosse, “The compressibility of solid noble gases and the alkali metals at 0°K,” Journal of Inorganic and Nuclear Chemistry. 1964. link Times cited: 5 G. Boato, “The solidified inert gases,” Cryogenics. 1964. link Times cited: 27 F. O. Goodman, “On the theory of accommodation coefficients—III: Classical perturbation theory for the thermal accommodation of light gases,” Journal of Physics and Chemistry of Solids. 1963. link Times cited: 79 J. W. Stewart, “Compression and Phase Transitions of Solid HCl, HBr, SiH4, and SF6,” Journal of Chemical Physics. 1962. link Times cited: 18 Abstract: Isothermal PV curves for solid HCl, HBr, SiH4, and SF6 have … read more Abstract: Isothermal PV curves for solid HCl, HBr, SiH4, and SF6 have been determined by the direct piston displacement method up to pressures of 20 000 kg/cm2 at various temperatures between 50° and 190°K. Relative volume changes (and in some cases molar volumes) and compressibilities have been calculated for each substance. Phase transitions have been observed as discontinuities in the piston motion. First‐order transitions have been observed in solid HCl, SiH4, and SF6. Phase diagrams are included. The expected second‐order transition in solid HBr was not noted, probably because of impurities in the samples. The approximate volume changes accompanying the observed transitions have been determined. Their consistency with other data has been checked by means of the Clausius‐Clapeyron equation. read less G. Boato and G. Casanova, “A self-consistent set of molecular parameters for neon, argon, krypton and xenon,” Physica D: Nonlinear Phenomena. 1961. link Times cited: 41 I. Zucker, “The Reduced Equation of State of the Inert Gas Solids at the Absolute Zero.” 1961. link Times cited: 7 Abstract: It is shown that a law of corresponding states exists amongs… read more Abstract: It is shown that a law of corresponding states exists amongst the inert gases in the solid phase even when quantum effects are large. The theoretical treatment is based on the Einstein model of a crystal modified to account for large vibrations of the crystal atoms. Using a Lennard-Jones 12-6 potential for the interaction energy between a pair of atoms, reasonable agreement is obtained between theoretical and experimental values for the equilibrium volumes and energies of the rare gas crystals at the absolute zero. read less R. I. Beecroft and C. A. Sewnson, “An experimental equation of state for sodium,” Journal of Physics and Chemistry of Solids. 1961. link Times cited: 86 J. Bigeleisen and E. Roth, “VAPOR PRESSURES OF THE NEON ISOTOPES,” Journal of Chemical Physics. 1960. link Times cited: 60 Abstract: The ratio of the vapor pressures of Ne20 and Ne22 have been … read more Abstract: The ratio of the vapor pressures of Ne20 and Ne22 have been measured in the temperature range 16–30°K. An accuracy of about 1% in the logarithm of the vapor‐pressure ratio has been achieved. The latter is checked by comparisons of (1) triple‐point pressures, (2) equilibrium fractionation experiments, and (3) the entropy difference of the condensed phases with thermal measurements.The Debye temperature for the solid derived from the ratio of the vapor pressures, 74.6°K, is in good agreement with values derived from the Debye‐Waller temperature factor and theoretical calculations by Bernardes. The discrepancy between the characteristic temperatures derived from measurements of free energy with those from heat capacities is attributed to the role of the anharmonicity of the lattice.It is shown that the difference in the thermodynamic properties of solid and liquid neon in the vicinity of the triple point can be attributed to the change in coordination number. read less N. Bernardes and H. Primakoff, “Molecule Formation in the Inert Gases,” Journal of Chemical Physics. 1959. link Times cited: 39 Abstract: The Schrodinger energy eigenvalue equation for the relative … read more Abstract: The Schrodinger energy eigenvalue equation for the relative motion of two inert gas atoms is solved approximately by fitting a Morse interatomic potential to the generally accepted Lennard‐Jones 12–6 interatomic potential. A condition for binding is derived involving the phenomenological parameters present in the 12–6 potential; from the empirical values of these parameters one can then conclude that all the inert gases, except helium, do form stable diatomic molecules. A qualitative argument is presented showing that an hexatomic helium molecule may be stable. The vibration‐rotation energy spectrum of the stable inert gas diatomic molecule is discussed. Finally, the partition function for the diatomic molecule is evaluated in an approximate way, whence, using the standard form for the equilibrium constant in terms of partition functions, it follows that at reasonable values of temperature and pressure several percent of the atoms are associated in the form of diatomic molecules. read less H. Ebert, K. Schäfer, and G. Beggerow, “Reine Stoffe in kondensierten Phasen.” 2013. link Times cited: 0 P. Misra, “Static and Transport Properties of Solids.” 2011. link Times cited: 0 K. Ibuki and M. Ueno, “Theories and Simulations of Short-Time Dynamics of Diffusion-Controlled Reactions,” The Review of High Pressure Science and Technology. 2004. link Times cited: 1 Abstract: Theories for di ﬀ usion-controlled reaction (DCR) dynamics b… read more Abstract: Theories for di ﬀ usion-controlled reaction (DCR) dynamics based on the di ﬀ usion equation (DE) and the Fokker-Planck-Kramers equation (FPKE) have been reviewed, and the validity of the theories has been examined in the pi-cosecond time region by comparing them with computer simulations in liquid Ar. At the initial a few picoseconds, the dynamics of DCR is not explained by the Smoluchowski theory based on DE. Although the Collins-Kimball treatment for DE works practically well, FPKE should be used for detailed discussion. The e ﬀ ect of the initial distribution of reactants is signiﬁcant in this time range. At times longer than ten picoseconds, the e ﬀ ects of the inertia and the initial distribution are not important, and the dynamics of DCR is well explained by the Smoluchowski theory. A possibility of the application of the DE-based theories in interpreting the reaction dynamics in supercritical ﬂuids has been discussed brieﬂy. read less S. Doyen-Lang, L. Lang, A. Charlier, M. Charlier, and E. Mcrae, “Calcul des energies et transferts de charge des mercurographitures KHgC4 et RbHgC4 par une methode quantique,” Carbon. 1994. link Times cited: 0 P. Brüesch, “Interatomic Forces and Phonon Dispersion Curves.” 1982. link Times cited: 0 S. Saeki, “Empirical Determination of the Internal Energy of Polyethylene Based on the Pressure-Volume-Temperature-Entropy Equation of State. II. The Revised Internal Energy Based on the Zero Kelvin Isotherm,” Journal of Macromolecular Science, Part B. 2022. link Times cited: 1 Abstract: In our previous reports, two types of the internal energy fo… read more Abstract: In our previous reports, two types of the internal energy for polyethylene (PE) were derived, which were based on the thermodynamic relation that and based on the partition function, that where CV is the isochoric heat capacity, is the thermal pressure coefficient and is the Boltzmann factor. In this work, a revised internal energy based on the UTH, Urev.TH , was derived by introducing a zero Kelvin internal energy. A revised internal energy based on the UPF , Urev.PF , was also derived by introducing the zero Kelvin internal energy. The zero Kelvin internal energy, U(V, T = 0 K), was determined based on a zero Kelvin isotherm, which was determined from the P-V-T equation of state derived in our previous work. In this report, the three-dimensional (3D) plot, 3D plot, with the three axes, x = TU, y = PU, z = VU expressed by the 3D (TU , PU , VU ) and the 3D (TU, VU. SU ) at constant U in PE were determined by the Urev.TH where the processes were characterized by decreasing of the volume and the entropy with increasing of the pressure, while the temperature in the iso-internal process had a maximum with increasing the pressure, which were different from those determined by the UTH in our previous work. The revised internal energy Urev.PF was expressed by the summation of the terms of T 2 and T 4, the Boltzmann factors and the U(V,T = 0 K) where the temperature dependence of the T 4 term and the Boltzmann factors with i = 6 and 3 were dominant in the Urev.PF at V = 1.04 cm3/g, while at V = 0.85 cm3/g in the range of high pressure, the U(V,T = 0 K) became a controlling factor. In the case of the U rev,PF at constant temperature T = 320 K, the volume dependence of the T 2 term and the U(V,T = 0 K) were dominant factors. read less G. B. Bachelet, “Density functional theory and first-principles pseudopotentials: two important tools in solid-state theory.” 1989. link Times cited: 3 K. Esfarjani and Y. Liang, “Thermodynamics of anharmonic lattices from first principles,” Nanoscale Energy Transport. 2019. link Times cited: 7 Abstract: Self-consistent phonon (SCP) theory and its application in c… read more Abstract: Self-consistent phonon (SCP) theory and its application in computing thermodynamic properties of materials are reviewed from a historical perspective. Various more recent implementations based on first-principles electronic structure methods using the density functional theory (DFT) have been discussed. The SCP equations can be derived either from a diagrammatic perturbation theory or a variational approach based on free-energy minimization. These methods can also be used to predict phase change due to phonon softening, and can be extended to study the coupling of phonons to other degrees of freedom in the system. read less K. Kasahara and H. Sato, “Time‐dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution,” Journal of Computational Chemistry. 2018. link Times cited: 1 Abstract: Time‐dependent pair distribution function characterizes the … read more Abstract: Time‐dependent pair distribution function characterizes the diffusion of pairs of molecules in liquids. In the diffusion regime, the function is described with three‐dimensional Smoluchowski equation. We propose a scheme to numerically calculate the function between polyatomic and monoatomic species based on the Smoluchowski equation. The present scheme is successfully applied to the diffusion of Ar–Ar pair in liquid Ar and ethylene carbonate (EC)‐Li+ pair in 1 M LiPF6/EC electrolyte solution. © 2018 Wiley Periodicals, Inc. read less V. Bocchetti, H. Diep, H. Enriquez, H. Oughaddou, and A. Kara, “Thermal stability of standalone silicene sheet,” Journal of Physics: Conference Series. 2013. link Times cited: 14 Abstract: Extensive Monte Carlo simulations are carried out to study t… read more Abstract: Extensive Monte Carlo simulations are carried out to study thermal stability of an infinite standalone silicon sheet. We used the Tersoff potential that has been used with success for silicon at low temperatures. However, the melting temperature Tm calculated with the original parameters provided by Tersoff is too high with respect to the experimental one. Agrawal, Raff and Komanduri have proposed a modified set of parameters to reduce Tm. For comparison, we have used these two sets of parameters to study the stability and the melting of a standalone 2D sheet of silicon called "silicene", by analogy with graphene for the carbon sheet. We find that 2D crystalline silicene is stable up to a high temperature unlike in 2D systems with isotropic potentials such as Lennard-Jones. The differences in the obtained results using two sets of parameters are striking. read less F. Camboni, A. Koher, and I. Sokolov, “Diffusion of small particles in a solid polymeric medium.,” Physical review. E, Statistical, nonlinear, and soft matter physics. 2012. link Times cited: 5 Abstract: We analyze diffusion of small particles in a solid polymeric… read more Abstract: We analyze diffusion of small particles in a solid polymeric medium taking into account a short-range particle-polymer interaction. The system is modeled by a particle diffusion on a ternary lattice where the sites occupied by polymer segments are blocked, the ones forming the hull of the chains correspond to the places at which the interaction takes place, and the rest are voids, in which the diffusion is free. In the absence of interaction the diffusion coefficient shows only a weak dependence on the polymer chain length and its behavior strongly resembles the usual site percolation. In the presence of interactions the diffusion coefficient (and especially its temperature dependence) shows a nontrivial behavior depending on the sign of interaction and on whether the voids and the hulls of the chains percolate or not. The temperature dependence may be Arrhenius-like or strongly non-Arrhenius, depending on parameters. The analytical results obtained within the effective medium approximation are in qualitative agreement with those of Monte Carlo simulations. read less V. Bocchetti and H. Diep, “Melting of rare-gas crystals: Monte Carlo simulation versus experiments.,” The Journal of chemical physics. 2012. link Times cited: 7 Abstract: We study the melting transition in crystals of rare gas Ar, … read more Abstract: We study the melting transition in crystals of rare gas Ar, Xe, and Kr by the use of extensive Monte Carlo simulations with the Lennard-Jones potential. The parameters of this potential have been deduced by Bernardes in 1958 from experiments of rare gas in the gaseous phase. It is amazing that the parameters of such a popular potential were not fully tested so far. Using the Bernardes parameters, we find that the melting temperature of several rare gas is from 13% to 20% higher than that obtained from experiments. We have throughout studied the case of Ar by examining both finite-size and cutoff-distance effects. In order to get a good agreement with the experimental melting temperature, we propose a modification of these parameters to describe better the melting of rare-gas crystals. read less H. Tani, T. Shimizu, N. Kobayashi, Y. Taniike, K. Mori, and N. Tagawa, “Study of Molecular Conformation of PFPE Lubricants With Multidentate Functional Groups on Magnetic Disk Surface by Experiments and Molecular Dynamics Simulations,” IEEE Transactions on Magnetics. 2010. link Times cited: 7 Abstract: The molecular height corresponding to monolayer thickness of… read more Abstract: The molecular height corresponding to monolayer thickness of several types of PFPE lubricants (Z-dol2000, Z-tetraol, A20H2000, ARJ-DS, ARJ-DD, and OHJ-DS) with different molecular structures was estimated from their spreading profiles. The molecular height of Z-dol2000 was smaller than that of Z-tetraol, even though these lubricants had almost equal molecular weights. This result shows that the molecular height of the lubricant with high-polarity end groups was higher than that of the lubricant with low-polarity end groups. ARJ-DD showed higher molecular height than ARJ-DS, because the polarity of the two OH end groups in ARJ-DS was lower than that of the four OH end groups in ARJ-DD. On the other hand, OHJ-DS showed a low molecular height even though it had the highest molecular weight and four OH functional groups. Thus, a lubricant molecule with a low polarity per segment of the main chain has a low molecular height and shows a low degree of conformation on a carbon surface. These experimental results agreed with molecular dynamics (MD) simulation results. Therefore, it can be hypothesized that lubricants with multidentate functional groups having strong polarities do not exhibit a flat conformation on a disk surface because the lubricant molecules form random coil shapes on account of the strong polarity. On the basis of these results, we propose a design rule for lubricant molecules to achieve flat conformation on magnetic disks, i.e., a flat molecular conformation can be achieved on a magnetic disk surface by using molecules that have multisegments with a weak polar function like as OHJ-DS. read less H. Tani, M. Kubota, M. Kanda, M. Terao, and N. Tagawa, “Electric-Field-Assisted Dip Coating Process of Ultrathin PFPE Lubricant Film for Magnetic Disks,” IEEE Transactions on Magnetics. 2009. link Times cited: 5 Abstract: In this paper, the influence of the electric field on the di… read more Abstract: In this paper, the influence of the electric field on the dip-coating process was studied by using lubricants Z-tetraol and TA-30. The electric field assisted the adsorption of both lubricant molecules on the disk surface. This electric field also resulted in an increase in the lubricant film thickness. A positive electric field increased the bonded ratio of the lubricant film. The surface-free energy, step height, and head-disk clearance of the Z-tetraol lubricant film were not affected by the electric field; however, those of the TA-30 lubricant film were improved by the electric field. By molecular dynamics simulation, we confirmed that the molecular mobility of the solution increased by applying the electric field. The lubricant molecules in the solution, which show higher mobility, should have more opportunity to adsorb onto a disk surface. These results show the possibility of reducing the head flying height by the electric-field-assisted dip (EFAD) coating process. read less J. Linderberg, “London forces as an aspect of the correlation problem in molecular solids,” International Journal of Quantum Chemistry. 2009. link Times cited: 3 Abstract: Many-electron perturbation theory is analyzed with regard to… read more Abstract: Many-electron perturbation theory is analyzed with regard to the particular properties of molecular solids and it is shown how models can be developed that will give realistic results in a calculation of cohesive energies. An example of such a program applied to solid neon is discussed. read less Z. Zhang and L. Chen, “The two-dimensional monatomic Leonard-Jones system: triple point and critical point,” Journal of Physics: Condensed Matter. 2001. link Times cited: 0 Abstract: We introduce a Leonard-Jones (L-J) interaction into the two-… read more Abstract: We introduce a Leonard-Jones (L-J) interaction into the two-dimensional (2D) Collins model, and consider the existence of the holes that are called the molecular fraction. The Gibbs free energy of solid, liquid and gas has been derived. From the Gibbs function we have obtained the whole diagram of the 2D monatomic L-J system, which includes the melting line, vaporization line, sublimation line and the triple point. Also, we have discussed a few properties of the critical point. read less G. Dunn, P. Rice-Evans, and J. Evans, “Pseudopotential calculations of positron annihilation rates in bubbles of the heavier noble gases contained in copper,” Journal of Physics: Condensed Matter. 1990. link Times cited: 1 Abstract: A pseudopotential technique has been applied to calculate li… read more Abstract: A pseudopotential technique has been applied to calculate lifetimes for positron annihilation in copper defected with bubbles of the noble gases Ne, Ar, Kr and Xe at various gas densities. The positron in each case was found to be in a surface state of the metal on the interior surface of the bubble, the wavefunction deviating slightly from a perfect surface state according to the strength of the attractive polarization potential from the gas atoms in the bubble. This effect was particularly noticeable in the case of xenon where the surface annihilation rate was reduced to about 40% of the perfect surface state. read less L. Emergy and K. Song, “Stability of electronic bubbles in solid Ne, Ar and Kr,” Journal of Physics C: Solid State Physics. 1986. link Times cited: 2 Abstract: The stable state of an excess electron in solid Ne, Ar and K… read more Abstract: The stable state of an excess electron in solid Ne, Ar and Kr is studied by evaluating the energies of the free state (conduction band minimum) and of a localised state inside a microcavity (a bubble). The electron wavefunction is directly orthogonalised to all occupied states in the solid, that the lattice is represented by pair potentials. It was found that in solid Ne there is a large bubble containing an electron with a slightly higher energy than for the free state. The energy difference decreases as the lattice expands at high temperature such that at liquid density the localised state becomes marginally more stable. In solid Ar and Kr, the free state is clearly the stable state. read less C. Malinowska-Adamska, “Intermolecular forces and equation of state for solid molecular in pseudoharmonic approximation,” Acta Physica Academiae Scientiarum Hungaricae. 1977. link Times cited: 8 C. Gray, K. Gubbins, B. Lo, and J. Poll, “Theory of collision-induced absorption in liquids,” Molecular Physics. 1976. link Times cited: 11 Abstract: Rigorous theoretical expressions are derived for the lowest … read more Abstract: Rigorous theoretical expressions are derived for the lowest order classical moments of the far infra-red translational absorption spectrum of rare gas liquid mixtures. The theory is applied to the experimental data for Ne-Ar at 90 K. Only a qualitative comparison between theory and experiment could be carried out, because the pair and triplet distribution functions for Ne-Ar are not known accurately at small distances. read less K. Mahesh and N. D. Sharma, “Mössbauer effect studies of 9.3 keV transition in solid krypton,” Physica Status Solidi B-basic Solid State Physics. 1971. link Times cited: 2 Abstract: Cubic structure calculations for the temperature dependence … read more Abstract: Cubic structure calculations for the temperature dependence study of the recoilless fraction and the Mossbauer energy shift of Kr83m−9,3 keV transition are made using the quasiharmonic rigid-atom model of the Kr-lattice vibrations which includes the fourth nearest neighbour central force interactions. The results are compared with the experiment and the Debye model of the phonon spectra. The possibility of the low frequency Kr-spectra not being Debye-like is considered and the effect of the lattice anharmonicity is negligible. The characteristic temperature θM (0 °K) of the solid Kr is found to be 25 °K which is in agreement with the experiments. Unter Berucksichtigung kubischer Struktur werden Berechnungen fur Temperaturabhangigkeitsuntersuchungen des ruckstosfreien Anteils und der Mosbauerenergieverschiebung des Kr83m−9,3 keV-ubergangs durchgefuhrt, wobei das quasiharmonische starre Atommodell der Kr-Gitterschwingungen benutzt wird, das die Zentralkraftwechselwirkungen der viertnachsten Nachbarn einschliest. Die Ergebnisse werden mit Experimenten und dem Debyemodell des Phononenspektrums verglichen. Die Moglichkeit von nicht Debyeahnlichen, niederfrequenten Kr-Spektren wird berucksichtigt; der Effekt der Gitteranharmonizitat ist vernachlassigbar. Die charakteristische Temperatur θM (0 °K) des festen Kr wird in ubereinstimmung mit dem Experiment zu 25 °K bestimmt. read less H. Tani, T. Yamaguchi, and N. Tagawa, “Experimental Study of Head-Disk Interface Instability on Light Contact Recording Using Dynamic Flying Height Control,” IEEE Transactions on Magnetics. 2011. link Times cited: 15 Abstract: The instability of the slider touchdown process was observed… read more Abstract: The instability of the slider touchdown process was observed by the sensitive method that uses PZT ((Zrx Ti1 - x) O3 ) sensor mounted on a suspension. By using this method, we could differentiate from the contact between the slider and the lubricant surface, the stable regime beyond touchdown (surfing regime), and the final full contact with the disk surface. Z-dol2000S clearly showed the surfing regime, but Z-tetraol2000S did not show the surfing regime on a thin lubricant film with a thickness of less than 16 Å. In the case of Z-dol, the magnitude of the slider vibration at the contact on the lubricant surface depended on the lubricant thickness; in the case of Z-tetraol, a large vibration was observed only at 20 Å. We have tried to explain these phenomena with the help of potential energy curves that are based on intermolecular forces calculated by molecular dynamic simulations. Potential energy curves could be used to explain the stability of the touchdown process. read less A. McGaughey, “Phonon transport in molecular dynamics simulations: Formulation and thermal conductivity prediction.,” Advances in heat transfer. 2006. link Times cited: 214
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_160637895352_004
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_004
DOI	10.25950/c8a479b6 https://doi.org/10.25950/c8a479b6 https://commons.datacite.org/doi.org/10.25950/c8a479b6
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver LJ_Shifted__MD_498634107543_004
Driver	LJ_Shifted__MD_498634107543_004
KIM API Version	2.0
Potential Type	lj

Previous Version	LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_003

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Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 9.56046e-11 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
P No memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Ne

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: Ne

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Ne

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Ne

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Ne

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Ne

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Ne

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Ne

Cubic Crystal Basic Properties Table

Species: Ne

Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Ne v004	view	2178
Cohesive energy versus lattice constant curve for diamond Ne v004	view	2079
Cohesive energy versus lattice constant curve for fcc Ne v004	view	2109
Cohesive energy versus lattice constant curve for sc Ne v004	view	2209

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Ne at zero temperature v006	view	6266
Elastic constants for diamond Ne at zero temperature v001	view	9718
Elastic constants for fcc Ne at zero temperature v006	view	10549
Elastic constants for sc Ne at zero temperature v006	view	35387

EquilibriumCrystalStructure__TD_457028483760_002

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Ne in AFLOW crystal prototype A_cF4_225_a v002		view	90897

LatticeConstantCubicEnergy__TD_475411767977_007

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Ne v007	view	3836
Equilibrium zero-temperature lattice constant for diamond Ne v007	view	4763
Equilibrium zero-temperature lattice constant for fcc Ne v007	view	4316
Equilibrium zero-temperature lattice constant for sc Ne v007	view	3452

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Ne v005		view	306276

PhononDispersionCurve__TD_530195868545_004

Phonon dispersion relations for an fcc lattice v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b

Calculates the phonon dispersion relations for fcc lattices and records the results as curves.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Phonon dispersion relations for fcc Ne v004		view	94910

StackingFaultFccCrystal__TD_228501831190_002

Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Stacking and twinning fault energies for fcc Ne v002		view	22942268

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Broken-bond fit of high-symmetry surface energies in fcc Ne v004		view	71862

Errors

ElasticConstantsHexagonal__TD_612503193866_004

Test	Error Categories	Link to Error page
Elastic constants for hcp Ne at zero temperature v004	other	view

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Test	Error Categories	Link to Error page
Linear thermal expansion coefficient of fcc Ne at 293.15 K under a pressure of 0 MPa v002	other	view

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view
PeriodicitySupport__VC_895061507745_004	other	view

Files

Bernardes_1958MedCutoff_Ne.params
CMakeLists.txt
LICENSE.CDDL
README
kimprovenance.edn
kimspec.edn

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LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_004

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BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

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