Temperature and pressure dependence of the some elastic and lattice dynamical properties of copper: a molecular dynamics study

Kazanç, Sefa; Çiftçi, Y.Ö.; Çolakoǧlu, K.; Özgen, S.

doi:10.1016/j.physb.2005.12.259

Cited by 14 publications

(11 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…is consistent with that reported by Ningsheng et al, 3 who pointed out the equations published by Daw and Hatcher 2 were missing a factor of 2 in the terms containing F [see (43)]. The uncorrected result of Daw and Hatcher has apparently been used by Kaznac et al on two occasions 5,6. We further note (44) and (48) are consistent with the expression for D given byWang and Boercker.…”

supporting

confidence: 91%

Vibrational dynamics within the embedded-atom-method formalism and the relationship to Born–von-Kármán force constants

Riffe

Christensen²,

Wilson³

2018

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

We derive expressions for the dynamical matrix of a crystalline solid with total potential energy described by an embedded-atom-method (EAM) potential. We make no assumptions regarding the number of atoms per unit cell. These equations can be used for calculating both bulk phonon modes as well the modes of a slab of material, which is useful for the study of surface phonons. We further discuss simplifications that occur in cubic lattices with one atom per unit cell. The relationship of Born-von-Kármán (BvK) force constants-which are readily extracted from experimental vibrational dispersion curves-to the EAM potential energy is discussed. In particular, we derive equations for BvK force constants for bcc and fcc lattices in terms of the functions that define an EAM model. The EAM-BvK relationship is useful for assessing the suitability of a particular EAM potential for describing vibrational spectra, which we illustrate using vibrational data from the bcc metals K and Fe and the fcc metal Au.

show abstract

supporting

confidence: 91%

Vibrational dynamics within the embedded-atom-method formalism and the relationship to Born–von-Kármán force constants

Riffe

Christensen²,

Wilson³

2018

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

show abstract

“…Recently, this potential function has been used by us for predicting several physical properties of some transitional metals [27][28][29]. The present form of the potential makes it more flexible owing to the constants, m and n in the multiplier forms.…”

Section: The Methods Of Calculationsmentioning

confidence: 99%

A molecular dynamics study on iridium

et al. 2007

View full text Add to dashboard Cite

Abstract:In this study, molecular dynamics simulations are performed by using a modified form of Morse potential function in the framework of the Embedded Atom Method (EAM). Temperature-and pressure-dependent behaviours of bulk modulus, second-order elastic constants (SOEC), and the linear-thermal expansion coefficient is calculated and compared with the available experimental data. The melting temperature is estimated from 3 different plots. The obtained results are in agreement with the available experimental findings for iridium.

show abstract

“…The elastic constants C 11 , C 12 and C 44 were computed in [26] Table 2: Elastic constants in GPa at different temperatures from [26] In the Bridging Domain method [19,20], FE and MD models are used to represent continuum and fine (atomic) scales respectively while a transition region allows the proper handling of wave reflections at low temperature [23]. But, to the best of our knowledge this method was never tested in a true finite temperature situation.…”

Section: Multiscale Approachmentioning

confidence: 99%

A finite temperature bridging domain method for MD-FE coupling and application to a contact problem

Anciaux

Ramisetti

Molinari

2012

Computer Methods in Applied Mechanics and Engineering

View full text Add to dashboard Cite

A direct multiscale method coupling Molecular Dynamics to Finite Element simulations is introduced to study the contact area evolution of rough surfaces under normal loading. First, a description of the difficulties due to using the Bridging Domain Method at finite temperatures is discussed. This approach, which works well at low temperatures, is based on a projection, in an overlap region, of the atomic degrees of freedom on the coarser continuum description. It is shown that this leads to the emergence of a strong temperature gradient in the bridging zone. This has motivated the development of a simpler approach suitable for quasi-static contact problems conducted at constant but finite temperatures. This new approach is then applied to the normal loading of rough surfaces, in which the evolution of the real contact area with load is monitored. Surprisingly, the results show little influence of the contact area on temperature. However, the plastic events, in form of atomic reshuffling at the surface and dislocation activity, do clearly depend on temperature. The results show also a strong and temperature-dependent relaxation of the initial rough surfaces. This natural mechanism which alters atomic asperities brings to question the classical atomic description of roughness.

show abstract

Temperature and pressure dependence of the some elastic and lattice dynamical properties of copper: a molecular dynamics study

Cited by 14 publications

References 45 publications

Vibrational dynamics within the embedded-atom-method formalism and the relationship to Born–von-Kármán force constants

Vibrational dynamics within the embedded-atom-method formalism and the relationship to Born–von-Kármán force constants

A molecular dynamics study on iridium

A finite temperature bridging domain method for MD-FE coupling and application to a contact problem

Contact Info

Product

Resources

About