Domain decomposition of the two-temperature model in DL_POLY_4

Seaton, Michael A.; Todorov, Ilian T.; Daraszewicz, Szymon L.; Khara, Galvin S; Duffy, Dorothy M.

doi:10.1080/08927022.2018.1511902

Cited by 7 publications

(4 citation statements)

References 32 publications

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“…The TTM model is executed using the USER-MISC package [47] derived from cascade algorithm simulations [48]. This LAMMPS package accounts for electronic effects and provides the implementation of the TTM-MD hybrid method algorithm as described in [49][50][51][52][53][54][55]. This combines two schemes where electrons are modeled as a continuum on a regular grid, and ions are tracked using a regular classical MD as:…”

Section: A Ttm-md Theoretical Frameworkmentioning

confidence: 99%

Molecular dynamics simulation of structural evolution in crystalline and amorphous CuZr alloys upon ultrafast laser irradiation

Iabbaden

Amodeo

Fusco

et al. 2022

Phys. Rev. Materials

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A promising route for manufacturing emergent metamaterials is the use of ultrafast laser pulses in complex alloy processing. Laser-induced structural transformations in Zr based alloys for crystalline and glassy states are investigated here. The ultrafast thermomechanical response is compared between relevant stable crystalline structures B2-Cu50Zr50, C11 b -Cu33.3Zr66.7 and the amorphous structures α-Cu50Zr50, α-Cu33.3Zr66.7. The subsurface modification resulting from ultrafast laser irradiation is investigated by a hybrid simulation to capture the phenomenon occurring at a picosecond time scale. This combines a two temperature model and molecular dynamics approaches to simulate laser matter interaction at the mesoscale. Our results indicate that the involved structural dynamics strongly depend on the initial atomic composition and phase structure. In particular, a martensite phase transition is unveiled for B2 crystalline alloy, and defects are induced in the irradiated C11 b phase, whereas the amorphous state of photoexcited metallic glasses remains remarkably preserved.I.

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Section: A Ttm-md Theoretical Frameworkmentioning

confidence: 99%

Molecular dynamics simulation of structural evolution in crystalline and amorphous CuZr alloys upon ultrafast laser irradiation

Iabbaden

Amodeo

Fusco

et al. 2022

Phys. Rev. Materials

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“…We use the DL_POLY MD code [18] for the simulations. The systems consist of about 7 million atoms and the MD box has 426 Å length.…”

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confidence: 99%

Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel

Zarkadoula

Samolyuk

2019

Materials Research Letters

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The role of the electronic system in high energy displacement cascades is explored. The energy exchange between the electronic and the atomic subsystem is described by the electron-phonon coupling. The electronic effects on the damage accumulation due to 100 keV Ni ion cascades in nickel, a prototype system to a large group of nickel-based high entropy alloys, are investigated for overlapping cascades. It is shown that the energy exchange between the two subsystems affects microstructure evolution, resulting in the formation of smaller clusters and more isolated defects. This effect is more significant for the vacancy cluster formation and size distribution. IMPACT STATEMENT The effect of electron-phonon coupling on the damage accumulation due to ion irradiation is investigated for the first time, with results showing significant effects on the vacancy cluster formation.

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“…With respect to the parameters of the two-temperature model, we have taken electronic stopping friction terms to match SRIM data, with a value of γ s = 1.1 ps −1 . We have chosen to make clear our parametric dependence on T e in the parameters C e (T e ) and G ep (T e ) and assumed no lattice or electronic temperature dependence on κ to guarantee a more consistent energy exchange through electron-phonon coupling in our simulations, in agreement with previous works [26,38,40,50]. We have used C e (T e ) and G ep (T e ) as parameterized by DFT calculations in [51], and the value of κ was defined at the target lattice temperature of 174 W m −1 K −1 .…”

Section: T-md Simulationsmentioning

confidence: 54%

A modified two temperature molecular dynamics (2T-MD) model for cascades

Rojano,

Hunt,

Crocombette

et al. 2024

J. Phys.: Condens. Matter

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Two-Temperature molecular dynamics (2T-MD) is a common approach for describing how electrons contribute to the evolution of a damage cascade by addressing their role in the redistribution of energy in the system. However, inaccuracies in 2TMD’s treatment of the high-energy particles have limited its utilisation. Here, we propose a reformulation of the traditional 2T-MD scheme to overcome this limitation by addressing the spurious double-interaction of high-energy atoms with electrons. We conduct a series of radiation damage cascades for 30, 50, and 100 keV primary knock-on atoms (PKA) in increasingly large cubic W cells. In the simulations, we employ our modified 2T-MD scheme along with other treatments of electron-phonon coupling to explore their impact on the cascade evolution and the number of remnant defects. The results suggest that with the proposed modification, 2T-MD simulations account for the temperature time evolution during the ballistic phase and remove arbitrary choices, thus providing a better description of the underlying physics of the damage process.

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Domain decomposition of the two-temperature model in DL_POLY_4

Cited by 7 publications

References 32 publications

Molecular dynamics simulation of structural evolution in crystalline and amorphous CuZr alloys upon ultrafast laser irradiation

Molecular dynamics simulation of structural evolution in crystalline and amorphous CuZr alloys upon ultrafast laser irradiation

Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel

A modified two temperature molecular dynamics (2T-MD) model for cascades

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