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Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics

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Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics. / Darkins, Robert ; Ma, Pui-Wai; Murphy, Samuel et al.
In: Physical Review B: Condensed Matter and Materials Physics, Vol. 98, No. 2, 024304, 01.07.2018.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Darkins, R, Ma, P-W, Murphy, S & Duffy, D 2018, 'Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics', Physical Review B: Condensed Matter and Materials Physics, vol. 98, no. 2, 024304. https://doi.org/10.1103/PhysRevB.98.024304

APA

Darkins, R., Ma, P-W., Murphy, S., & Duffy, D. (2018). Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics. Physical Review B: Condensed Matter and Materials Physics, 98(2), Article 024304. https://doi.org/10.1103/PhysRevB.98.024304

Vancouver

Darkins R, Ma P-W, Murphy S, Duffy D. Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics. Physical Review B: Condensed Matter and Materials Physics. 2018 Jul 1;98(2):024304. doi: 10.1103/PhysRevB.98.024304

Author

Darkins, Robert ; Ma, Pui-Wai ; Murphy, Samuel et al. / Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics. In: Physical Review B: Condensed Matter and Materials Physics. 2018 ; Vol. 98, No. 2.

Bibtex

@article{721804740ffd4bfabd7f079c5235ddf2,
title = "Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics",
abstract = "Radiation can drive the electrons in a material out of thermal equilibrium with the nuclei, producing hot, transient electronic states that modify the interatomic potential energy surface. We present a rigorous formulation of two-temperature molecular dynamics that can accommodate these electronic effects in the form of electronic-temperature-dependent force fields. Such a force field is presented for silicon, which has been constructed to reproduce the ab initio-derived thermodynamics of the diamond phase for electronic temperatures up to 2.5eV, as well as the structural dynamics observed experimentally under nonequilibrium conditions in the femtosecond regime. This includes nonthermal melting on a subpicosecond timescale to a liquidlike state for electronic temperatures above ∼1eV. The methods presented in this paper lay a rigorous foundation for the large-scale atomistic modeling of electronically driven structural dynamics with potential applications spanning the entire domain of radiation damage.",
author = "Robert Darkins and Pui-Wai Ma and Samuel Murphy and Dorothy Duffy",
note = "{\textcopyright} 2018 American Physical Society",
year = "2018",
month = jul,
day = "1",
doi = "10.1103/PhysRevB.98.024304",
language = "English",
volume = "98",
journal = "Physical Review B: Condensed Matter and Materials Physics",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "2",

}

RIS

TY - JOUR

T1 - Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics

AU - Darkins, Robert

AU - Ma, Pui-Wai

AU - Murphy, Samuel

AU - Duffy, Dorothy

N1 - © 2018 American Physical Society

PY - 2018/7/1

Y1 - 2018/7/1

N2 - Radiation can drive the electrons in a material out of thermal equilibrium with the nuclei, producing hot, transient electronic states that modify the interatomic potential energy surface. We present a rigorous formulation of two-temperature molecular dynamics that can accommodate these electronic effects in the form of electronic-temperature-dependent force fields. Such a force field is presented for silicon, which has been constructed to reproduce the ab initio-derived thermodynamics of the diamond phase for electronic temperatures up to 2.5eV, as well as the structural dynamics observed experimentally under nonequilibrium conditions in the femtosecond regime. This includes nonthermal melting on a subpicosecond timescale to a liquidlike state for electronic temperatures above ∼1eV. The methods presented in this paper lay a rigorous foundation for the large-scale atomistic modeling of electronically driven structural dynamics with potential applications spanning the entire domain of radiation damage.

AB - Radiation can drive the electrons in a material out of thermal equilibrium with the nuclei, producing hot, transient electronic states that modify the interatomic potential energy surface. We present a rigorous formulation of two-temperature molecular dynamics that can accommodate these electronic effects in the form of electronic-temperature-dependent force fields. Such a force field is presented for silicon, which has been constructed to reproduce the ab initio-derived thermodynamics of the diamond phase for electronic temperatures up to 2.5eV, as well as the structural dynamics observed experimentally under nonequilibrium conditions in the femtosecond regime. This includes nonthermal melting on a subpicosecond timescale to a liquidlike state for electronic temperatures above ∼1eV. The methods presented in this paper lay a rigorous foundation for the large-scale atomistic modeling of electronically driven structural dynamics with potential applications spanning the entire domain of radiation damage.

U2 - 10.1103/PhysRevB.98.024304

DO - 10.1103/PhysRevB.98.024304

M3 - Journal article

VL - 98

JO - Physical Review B: Condensed Matter and Materials Physics

JF - Physical Review B: Condensed Matter and Materials Physics

SN - 1098-0121

IS - 2

M1 - 024304

ER -