Longitudinal, transverse, and single-particle dynamics in liquid Zn:<i>Ab initio</i>study and theoretical analysis

Río, Beatriz González del; González, L.

doi:10.1103/physrevb.95.224201

Cited by 33 publications

(36 citation statements)

References 63 publications

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“…This paper presents recent ab initio molecular dynamics simulation studies for a range of bulk static, dynamic and electronic properties of the liquid 3d transition metals at thermodynamic conditions near melting. We review some of our previous calculations [1][2][3][4][5] along with several new results.…”

Section: Introductionmentioning

confidence: 99%

“…In our recent studies of the liquid 3d transition metals [1][2][3][4][5], we were interested in the calculation and analysis of their dynamic properties. Besides its intrinsic interest, we were also motivated by the recent finding of some remarkable features such as low-energy transverse-like excitations in the dynamic structure factor and/or the appearance of a high-frequency branch in the transverse current dispersion relation, in addition to the usual one that appears at low frequencies.…”

Section: Introductionmentioning

confidence: 99%

“…Indeed, the study of the microscopic processes behind the dynamic properties of liquid systems has been a long standing research field of Prof. Mryglod, and in this respect we spotlight his contributions to the development and application of the generalized collective modes (GCM) approach. As for the above mentioned features, there is still no clear explanation of their physical origin, although we have recently advanced some connection between the existence of a second branch in the transverse dispersion relation and the coupling of the transverse current with density fluctuations at all wavevectors [4,41].…”

Section: Introductionmentioning

confidence: 99%

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First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting

Río¹,

Pascual²,

Rodríguez³

et al. 2020

Condens. Matter Phys.

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We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data, and its second peak displays an asymmetric shape which suggests a significant local icosahedral short-range order. The dynamical structure reveals propagating density fluctuations whose dispersion relation has been evaluated; moreover, its long wavelength limit is compatible with their respective experimental sound velocity. Results are reported for the longitudinal and transverse current spectral functions as well as for the respective dispersion relations. We also analyze the possible appearance of transverse-like low-energy excitations in the calculated dynamic structure factors. Several transport coefficients have been evaluated and compared with the available experimental data.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting

Río¹,

Pascual²,

Rodríguez³

et al. 2020

Condens. Matter Phys.

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“…Recent ab initio simulations of liquid Tl [9] near melting and Ni [10] at T = 1773 K showed a possibility to observe a small shoulder in the shape of dynamic structure factor S(k, ω) at wave numbers k within the first pseudo-Brillouin zone and frequencies ω below the L-acoustic mode, ascribed to a contribution from transverse excitations. Another liquid metal, liquid Zn at T=723 K, revealed a strongly smeared two-peak shape of L-and T-current spectral functions from ab initio simulations [11], and an attempt was made to explain this feature by mode-coupling effects. It will therefore be interesting to study collective dynamics in several other polyvalent and transition metals as well as different temperatures by means of computer simulations to clarify the issue with the possibility of emergence of two contributions from L-and T-collective excitations to different spectral functions.…”

Section: Introductionmentioning

confidence: 99%

A Search for Two Types of Transverse Excitations in Liquid Polyvalent Metals at Ambient Pressure: An Ab Initio Molecular Dynamics Study of Collective Excitations in Liquid Al, Tl, and Ni

et al. 2018

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Recent findings of pressure-induced emergence of unusual high-frequency contribution to transverse current spectral functions in several simple liquid metals at high pressures raised a question whether similar features can be observed in liquid metals at ambient conditions. We report here analysis of ab initio molecular dynamics-derived longitudinal and transverse current spectral functions and corresponding dispersions of collective excitations in liquid polyvalent metals Al, Tl, Ni. We have not found evidences of the second branch of high-frequency transverse modes in liquid Al and Ni, while in the case of liquid Tl they were clearly present in transverse dynamics. The vibrational density of states for liquid Tl has a pronounced high-frequency shoulder, which is located right in the frequency range of the second high-frequency transverse branch, while for liquid Al and Ni the vibrational density of states has only a weak indication of possible high-frequency shoulder. The origin of specific behavior of transverse excitations in liquid Tl is discussed.

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“…In particular, it allows obtaining a very good fit of the simulated macroscopic stress correlation functions for alkali metals near the melting point with the curves calculated within the MCT approach [58]. At present, various issues related to this approach are still discussed in the literature [49,[60][61][62][63][64].…”

Section: Discussionmentioning

confidence: 99%

Contribution to viscosity from the structural relaxation via the atomic scale Green-Kubo stress correlation function

Levashov

2017

The Journal of Chemical Physics

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We studied the connection between the structural relaxation and viscosity for a binary model of repulsive particles in the supercooled liquid regime. The used approach is based on the decomposition of the macroscopic Green-Kubo stress correlation function into the correlation functions between the atomic level stresses. Previously we used the approach to study an iron-like single component system of particles. The role of vibrational motion has been addressed through the demonstration of the relationship between viscosity and the shear waves propagating over large distances. In our previous considerations, however, we did not discuss the role of the structural relaxation. Here we suggest that the contribution to viscosity from the structural relaxation can be taken into account through the consideration of the contribution from the atomic stress autocorrelation term only. This conclusion, however, does not mean that only the auto-correlation term represents the contribution to viscosity from the structural relaxation. Previously the role of the structural relaxation for viscosity has been addressed through the considerations of the transitions between inherent structures and within the mode-coupling theory by other authors. In the present work, we study the structural relaxation through the considerations of the parent liquid and the atomic level stress correlations in it. The comparison with the results obtained on the inherent structures also is made. Our current results suggest, as our previous observations, that in the supercooled liquid regime the vibrational contribution to viscosity extends over the times which are much larger than the Einstein's vibrational period and much larger than the times which it takes for the shear waves to propagate over the model systems. Besides addressing the atomic level shear stress correlations, we also studied correlations between the atomic level pressure elements.

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Longitudinal, transverse, and single-particle dynamics in liquid Zn:Ab initiostudy and theoretical analysis

Cited by 33 publications

References 63 publications

First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting

First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting

A Search for Two Types of Transverse Excitations in Liquid Polyvalent Metals at Ambient Pressure: An Ab Initio Molecular Dynamics Study of Collective Excitations in Liquid Al, Tl, and Ni

Contribution to viscosity from the structural relaxation via the atomic scale Green-Kubo stress correlation function

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