Einstein crystal as a reference system in free energy estimation using adiabatic switching

M, de Koning; Antonelli, Alex

doi:10.1103/physreve.53.465

Cited by 69 publications

(64 citation statements)

References 19 publications

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“…To evaluate the free energy differences, we use the method of de Koning and Antonelli [20,21] based on a thermodynamic analysis that is not specific to any particular thermostat. De Koning and Antonelli considered a system of interest S 1 that is coupled to a thermostat S 2 and to an external work source W. The system S 1 must be in thermal equilibrium with S 2 at temperature T , while the extended system S 1 ∪ S 2 must be isolated except for the coupling to W through the variable λ .…”

Section: A Methodologymentioning

confidence: 99%

“…De Koning and Antonelli considered a system of interest S 1 that is coupled to a thermostat S 2 and to an external work source W. The system S 1 must be in thermal equilibrium with S 2 at temperature T , while the extended system S 1 ∪ S 2 must be isolated except for the coupling to W through the variable λ . As λ changes, S 1 exchanges reversible work (but no heat) with W. Under these conditions, the free energy of S 1 changes by [20]:…”

Section: A Methodologymentioning

confidence: 99%

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Thermodynamic properties of average-atom interatomic potentials for alloys

Nöhring

2016

Modelling Simul. Mater. Sci. Eng.

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The atomistic mechanisms of deformation in multicomponent random alloys are challenging to model because of their extensive structural and compositional disorder. For embedded-atom-method interatomic potentials, a formal averaging procedure can generate an average-atom EAM potential and this average-atom potential has recently been shown to accurately predict many zero-temperature properties of the true random alloy. Here, the finite-temperature thermodynamic properties of the average-atom potential are investigated to determine if the average-atom potential can represent the true random alloy Helmholtz Free Energy as well as important finite-temperature properties. Using a thermodynamic integration approach, the average-atom system is found to have an entropy difference of at most 0.05 k B /atom relative to the true random alloy over a wide temperature range, as demonstrated on FeNiCr and Ni 85 Al 15 model alloys. Lattice constants, and thus thermal expansion, and elastic constants are also well-predicted (within a few percent) by the average-atom potential over a wide temperature range. The largest differences between the average atom and true random alloy are found in the zero temperature properties, which reflect the role of local structural disorder in the true random alloy. Thus, the average-atom potential is a valuable strategy for modeling alloys at finite temperatures.

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Section: A Methodologymentioning

confidence: 99%

Section: A Methodologymentioning

confidence: 99%

Thermodynamic properties of average-atom interatomic potentials for alloys

Nöhring

2016

Modelling Simul. Mater. Sci. Eng.

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“…In order to obtain the free energy at this reference temperature, we used the Adiabatic Switching method (AS). 32 Using the AS approach, the absolute free energy can be computed by determining the work done to switch the potential energy of the system from the configuration of interest to that of a reference system for which the free energy is known analytically. The systematic error in the free energy, caused by dissipation, can be estimated by reversing the switching procedure and computing the overall work performed in this round-trip procedure.…”

Section: B Simulations and Free Energy Calculationsmentioning

confidence: 99%

Temperature effects on dislocation core energies in silicon and germanium

2003

Self Cite

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Temperature effects on the energetics of the 90 • partial dislocation in silicon and germanium are investigated, using non-equilibrium methods to estimate free energies, coupled with Monte Carlo simulations. Atomic interactions are described by Tersoff and EDIP interatomic potentials. Our results indicate that the vibrational entropy has the effect of increasing the difference in free energy between the two possible reconstructions of the 90 • partial, namely, the single-period and the double-period geometries. This effect further increases the energetic stability of the double-period reconstruction at high temperatures. The results also indicate that anharmonic effects may 1 play an important role in determining the structural properties of these defects in the high-temperature regime.

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“…36 . The TI method is an effective approach to predict the free energy difference between two given thermodynamically equilibrium systems (i.e., system 0 with Hamiltonian H 0 and potential energy U, and system 1 with Hamiltonian H 1 and potential energy V).…”

Section: Thermodynamic Integration Methods For Free Energy Calculationmentioning

confidence: 95%

Examination of Solid-Solution Phase Formation Rules for High Entropy Alloys from Atomistic Monte Carlo Simulations

Liu

Lei

Gray

et al. 2015

JOM

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In this study, we used atomistic simulation methods to examine solid-solution phase formation rules for CoCrFeNi high entropy alloy. Using the Monte Carlo simulations based on the modified embedded atom method (MEAM) potentials, we sampled the thermodynamically equilibrium structures of the CoCrFeNi alloy and further predicted that the CoCrFeNi alloy could form a solid solution phase with high configurational entropy of 1.329R at 1373 K. Furthermore, we examined the stability of this solid solution phase of the CoCrFeNi alloy against the well-recognized solid-solution phase formation rules by varying the MEAM potentials and thus tuning the atom size and mixing enthalpy in the alloy. Our simulation results revealed that it required atom size difference effect d j j < 0:05 and mixing enthalpy effect À10 kJ/mol < DH % 0 kJ/mol for the modeled CoCrFeNi alloy to remain a single solid solution phase.

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Einstein crystal as a reference system in free energy estimation using adiabatic switching

Abstract: In this paper we investigate the behavior of an Einstein crystal as a reference system in adiabatic switching procedures. We study the canonical massive Nose-Hoover chain (MNHC) dynamics [G.J.

Cited by 69 publications

References 19 publications

Thermodynamic properties of average-atom interatomic potentials for alloys

Thermodynamic properties of average-atom interatomic potentials for alloys

Temperature effects on dislocation core energies in silicon and germanium

Examination of Solid-Solution Phase Formation Rules for High Entropy Alloys from Atomistic Monte Carlo Simulations

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