Dynamical properties of Au from tight-binding molecular-dynamics simulations

Kirchhoff, F.; Mehl, Michael J.; Papanicolaou, N. I.; Papaconstantopoulos, D. A.; Khan, F. S.

doi:10.1103/physrevb.63.195101

Cited by 78 publications

(66 citation statements)

References 18 publications

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“…Of course, this gain in speed comes with the cost of loosing some of the flexibility of fully ab initio methods. The TBMD basically divides the problem of the dynamical evolution of a system into two, namely: (a) The TB accurate parametrization for the system of interest [9]; and (b) Use of this basis set to calculate the quantum forces to be used in the MD calculation [10]. Since the used basis sets are usually much smaller than in full ab initio calculations, the required matrix diagonalizations are performed much faster.…”

Section: Methodsmentioning

confidence: 99%

Gold nanowires and the effect of impurities

Silva

Novaes²,

Silva³

et al. 2006

Nanoscale Res Lett

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Metal nanowires and in particular gold nanowires have received a great deal of attention in the past few years. Experiments on gold nanowires have prompted theory and simulation to help answer questions posed by these studies. Here we present results of computer simulations for the formation, evolution and breaking of very thin Au nanowires. We also discuss the influence of contaminants, such as atoms and small molecules, and their effect on the structural and mechanical properties of these nanowires.

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Section: Methodsmentioning

confidence: 99%

Gold nanowires and the effect of impurities

Silva

Novaes²,

Silva³

et al. 2006

Nanoscale Res Lett

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“…We calculated P using the usual virial definition 11,18 by adding up both the potential and kinetic contributions, and found a linear temperature dependence for both…”

Section: Coefficient Of Thermal Expansionmentioning

confidence: 99%

“…The form of the NRL-TB parameters allows excellent transferability to different crystal structures and atomic configurations, and has been successfully applied to examine various structural, electronic, energetic and dynamical properties of many transition and noble metals, [5][6][7][8][9][10][11][12][13][14][15][16][17][18] semimetals, 19 heavy metals, 20 semiconductors, [21][22][23] alloys, [24][25][26][27] , carbon nanostructures, [28][29][30] and metal oxides [31][32][33] , etc. In particular, NRL-TB Hamiltonians have been previously developed for all the transition metals, except for column IIB.…”

Section: Introductionmentioning

confidence: 99%

Tight-binding study of hcp Zn and Cd

et al. 2011

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We have developed tight-binding Hamiltonians for the hcp transition metals zinc and cadmium based on the Naval Research Laboratory Tight-Binding (NRL-TB) method.The Hamiltonians have a nonorthogonal basis and are derived by fitting to band structures and total energies of first-principles linearized augmented plane wave calculations. We have applied this approach to compute the ground state behavior, phase stability, band structures, densities of states, elastic moduli, and phonon frequencies for both Zn and Cd, and have found good agreement with available experimental and theoretical data in most cases. This approach also enables us to perform large-scale molecular dynamics simulations to calculate the vacancy formation energies, atomic mean square displacements and coefficients of thermal expansion, at a small fractional cost of computational times compared with first-principles techniques. PACS number(s): 71.15. Ap, 71.15.Nc, 71.15.Pd 2

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“…In this work, we are estimating the electronic heat capacity contribution from electronic density of state calculations of the liquids. For Au, this was done from a set of tight-binding MD simulations [90], while for Ni it was based on an AIMD calculation [73]. This method uses the relationship c el = (π 2 /3)k B 2 T · 2N(E F ) where 2N(E F ) is the DoS at the Fermi level and T is the temperature.…”

Section: Molecular Dynamics Example: Au and Nimentioning

confidence: 99%

Thermodynamic modelling of liquids: CALPHAD approaches and contributions from statistical physics

Becker

Ågren

Baricco

et al. 2013

Physica Status Solidi (b)

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We describe current approaches to thermodynamic modelling of liquids for the CALPHAD method, the use of available experimental methods and results in this type of modelling, and considerations in the use of atomic-scale simulation methods to inform a CALPHAD approach. We begin with an overview of the formalism currently used in CALPHAD to describe the temperature dependence of the liquid Gibbs free energy and outline opportunities for improvement by reviewing the current physical understanding of the liquid. Brief descriptions of experimental methods for extracting high-temperature data on liquids and the preparation of undercooled liquid samples are presented.Properties of a well-determined substance, B 2 O 3 , including the glass transition, are then discussed in detail to emphasize specific modelling requirements for the liquid. We then examine the two-state model proposed for CALPHAD in detail and compare results with experiment and theory, where available. We further examine the contributions of atomic-scale methods to the understanding of liquids and their potential for supplementing available data. We discuss molecular dynamics (MD) and Monte Carlo methods that employ atomic interactions from classical interatomic potentials, as well as contributions from ab initio MD. We conclude with a summary of our findings.1 Introduction Although few inorganic materials are used in their liquid state, liquids play an important role in the manufacture of many materials. This can be either because they are processed from the liquid or, for fulfilling performance criteria, the formation of the liquid phase must be avoided. Additionally, there are now a number of commercially available amorphous solids, both in the form of oxides and metallic glasses, and accurate descriptions of these sys-tems are necessary over a wide range of temperatures. How-ever, liquid phases of many inorganic substances are only sta-ble at high temperatures where the experimental determination of their properties is more challenging than at lower tem-peratures. Many amorphous phases are, at best, metastable and their properties can be difficult to measure. In addition, the data from glassy phases cannot be directly applied to modelling liquids because they have gone through the glass transition, with the attendant sharp drop in heat capacity. As a result, the experimental data for generating and evaluating models of liquids and glasses are fairly sparse. This has a significant impact on the development and refinement of models that strongly depend on the availability of thermodynamic data, such as those needed in CALPHAD modelling.CALPHAD is one of the major ways to model the thermodynamics of liquids. However, for many systems, especially the unaries (elements and sometimes compounds), the data necessary to develop, parameterize and validate models are limited. Theoretical approaches, e.g. first-principles or classical atomistic simulation, can help provide data

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Dynamical properties of Au from tight-binding molecular-dynamics simulations

Cited by 78 publications

References 18 publications

Gold nanowires and the effect of impurities

Gold nanowires and the effect of impurities

Tight-binding study of hcp Zn and Cd

Thermodynamic modelling of liquids: CALPHAD approaches and contributions from statistical physics

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