Charge transport in superionic and melted AgI under a magnetic field studied via molecular dynamics

Gagliardi, Luca; Bonella, Sara

doi:10.1103/physrevb.94.134426

Cited by 14 publications

(11 citation statements)

References 47 publications

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“…When the off-diagonal components of the diffusion tensor of the two species are equal and opposite, as in previous more refined calculations on a rigid ion model for the system [55,62] and, within errors, in the results shown in Fig. 7, the mobility is obviously null.…”

Section: Simulation Setup and Resultssupporting

confidence: 81%

“…Consistently, the diffusion coefficients are also affected by the presence of the magnetic field. The observed reduction of their values is in fact a known phenomenon, the so-called magnetoresistance, which is commonly observed for the electrons in semiconductors in the presence of magnetic field and was also reported for ions in previous simulations [55,62]. In particular, the diffusion coefficients are reduced to D ⊥ Na = (0.96 ± 0.10) • 10 −4 cm 2 s −1 , D zz Na = (1.36 ± 0.14) • 10 −4 cm 2 s −1 for the Sodium ions and to D ⊥ Cl = (0.91 ± 0.07) • 10 −4 cm 2 s −1 , D zz Cl = (1.24 ± 0.10) • 10 −4 cm 2 s −1 for the Chlorine ions, where D ⊥ = (D xx + D yy )/2.…”

Section: Simulation Setup and Resultssupporting

confidence: 71%

“…B (2021) 94:158 This has an interesting implication for the detection of the ionic Hall effect in molted NaCl. In fact, the key indicator of this phenomenon, the Hall mobility, in the Nerst-Einstein approximation, is given by [62]…”

Section: Simulation Setup and Resultsmentioning

confidence: 99%

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Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

et al. 2021

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In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degrees of freedom. In this paper, we discuss a recent algorithm proposed to efficiently and rigorously simulate this type of systems: the Mass-Zero (MaZe) Constrained Dynamics. In MaZe, the minimum condition is imposed as a constraint on the auxiliary variables treated as degrees of freedom of zero inertia driven by the physical system. The method is formulated in the Lagrangian framework, enabling the properties of the approach to emerge naturally from a fully consistent dynamical and statistical viewpoint. We begin by presenting MaZe for typical minimization problems where the imposed constraints are holonomic and summarizing its key formal properties, notably the exact Born–Oppenheimer dynamics followed by the physical variables and the exact sampling of the corresponding physical probability density. We then generalize the approach to the case of conditions on the auxiliary variables that linearly involve their velocities. Such conditions occur, for example, when describing systems in external magnetic field and they require to adapt MaZe to integrate semiholonomic constraints. The new development is presented in the second part of this paper and illustrated via a proof-of-principle calculation of the charge transport properties of a simple classical polarizable model of NaCl.

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Section: Simulation Setup and Resultssupporting

confidence: 81%

Section: Simulation Setup and Resultssupporting

confidence: 71%

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Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

et al. 2021

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“…[ 21 ]), corresponding to approximately

. The intensity of the field—huge on experimental scales—is not unusual in the context of molecular dynamics simulations of interacting systems in external fields [ 21 , 31 , 32 , 33 , 34 ] and is dictated by the relative strength of the external to the interparticle forces. In particular, to observe appreciable effects of the external field in a reasonable simulation time, the ratio between the average interparticle forces and the average Lorentz forces has to be around one.…”

Section: Simulations and Resultsmentioning

confidence: 99%

Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations

Coretti

Rondoni

Bonella

2021

Entropy

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We illustrate how, contrary to common belief, transient Fluctuation Relations (FRs) for systems in constant external magnetic field hold without the inversion of the field. Building on previous work providing generalized time-reversal symmetries for systems in parallel external magnetic and electric fields, we observe that the standard proof of these important nonequilibrium properties can be fully reinstated in the presence of net dissipation. This generalizes recent results for the FRs in orthogonal fields—an interesting but less commonly investigated geometry—and enables direct comparison with existing literature. We also present for the first time a numerical demonstration of the validity of the transient FRs with nonzero magnetic field via nonequilibrium molecular dynamics simulations of a realistic model of liquid NaCl.

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“…This large value of B is not uncommon in molecular dynamics simulations of particle systems in external magnetic field (see, for example, Refs. [55,62,63]). the so-called magnetoresistance, which is commonly observed for the electrons in semiconductors in the presence of magnetic field and was also reported for ions in previous simulations [55,62].…”

Section: Simulation Set Up and Resultsmentioning

confidence: 99%

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Girardier,

Coretti,

Ciccotti

et al. 2021

Preprint

Self Cite

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In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degrees of freedom. In this paper, we discuss a recent algorithm proposed to efficiently and rigorously simulate this type of systems: the Mass-Zero (MaZe) Constrained Dynamics. In MaZe the minimum condition is imposed as a constraint on the auxiliary variables treated as degrees of freedom of zero inertia driven by the physical system. The method is formulated in the Lagrangian framework, enabling the properties of the approach to emerge naturally from a fully consistent dynamical and statistical viewpoint. We begin by presenting MaZe for typical minimization problems where the imposed constraints are holonomic and summarizing its key formal properties, notably the exact Born-Oppenheimer dynamics followed by the physical variables and the exact sampling of the corresponding physical probability density. We then generalize the approach to the case of conditions on the auxiliary variables that linearly involve their velocities. Such conditions occur, for example, when describing systems in external magnetic field and they require to adapt MaZe to integrate semiholonomic constraints. The new development is presented in the second part of this paper and illustrated via a proofof-principle calculation of the charge transport properties of a simple classical polarizable model of NaCl.

show abstract

Charge transport in superionic and melted AgI under a magnetic field studied via molecular dynamics

Cited by 14 publications

References 47 publications

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

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