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Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten

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Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten. / Murphy, Samuel T.; Daraszewicz, Szymon L.; Giret, Yvelin et al.
In: Physical review B, Vol. 92, No. 13, 134110, 15.10.2015.

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

Harvard

Murphy, ST, Daraszewicz, SL, Giret, Y, Watkins, M, Shluger, AL, Tanimura, K & Duffy, DM 2015, 'Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten', Physical review B, vol. 92, no. 13, 134110. https://doi.org/10.1103/PhysRevB.92.134110

APA

Murphy, S. T., Daraszewicz, S. L., Giret, Y., Watkins, M., Shluger, A. L., Tanimura, K., & Duffy, D. M. (2015). Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten. Physical review B, 92(13), Article 134110. https://doi.org/10.1103/PhysRevB.92.134110

Vancouver

Murphy ST, Daraszewicz SL, Giret Y, Watkins M, Shluger AL, Tanimura K et al. Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten. Physical review B. 2015 Oct 15;92(13):134110. doi: 10.1103/PhysRevB.92.134110

Author

Murphy, Samuel T. ; Daraszewicz, Szymon L. ; Giret, Yvelin et al. / Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten. In: Physical review B. 2015 ; Vol. 92, No. 13.

Bibtex

@article{7d756ae33af649c08f5e994fd767f2d1,
title = "Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten",
abstract = "The rearrangement of a material's electron density during laser irradiation leads to modified nonthermal forces on the atoms that may lead to coherent atomic motions and structural phase transformation on very short time scales. We present ab initio molecular dynamics simulations of a martensitic solid-solid phase transformation in tungsten under conditions of strong electronic excitation. The transformation is ultrafast, taking just over a picosecond, and follows the tetragonal Bain path. To examine whether a solid-solid bcc-fcc phase transformation could occur during laser irradiation, we use two-temperature molecular dynamics (2T-MD) simulations with a specially developed potential dependent on the electronic temperature. Our simulations show that the occurrence of the solid-solid phase transformation is in competition with ultrafast nonthermally assisted melting with the strength of the electron-phonon coupling determining the lifetime of the new solid phase. In tungsten the melting transition is predicted to occur too rapidly for the fcc phase to be detectable during laser irradiation.",
author = "Murphy, {Samuel T.} and Daraszewicz, {Szymon L.} and Yvelin Giret and Matthew Watkins and Shluger, {Alexander L.} and Katsumi Tanimura and Duffy, {Dorothy M.}",
year = "2015",
month = oct,
day = "15",
doi = "10.1103/PhysRevB.92.134110",
language = "English",
volume = "92",
journal = "Physical review B",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "13",

}

RIS

TY - JOUR

T1 - Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten

AU - Murphy, Samuel T.

AU - Daraszewicz, Szymon L.

AU - Giret, Yvelin

AU - Watkins, Matthew

AU - Shluger, Alexander L.

AU - Tanimura, Katsumi

AU - Duffy, Dorothy M.

PY - 2015/10/15

Y1 - 2015/10/15

N2 - The rearrangement of a material's electron density during laser irradiation leads to modified nonthermal forces on the atoms that may lead to coherent atomic motions and structural phase transformation on very short time scales. We present ab initio molecular dynamics simulations of a martensitic solid-solid phase transformation in tungsten under conditions of strong electronic excitation. The transformation is ultrafast, taking just over a picosecond, and follows the tetragonal Bain path. To examine whether a solid-solid bcc-fcc phase transformation could occur during laser irradiation, we use two-temperature molecular dynamics (2T-MD) simulations with a specially developed potential dependent on the electronic temperature. Our simulations show that the occurrence of the solid-solid phase transformation is in competition with ultrafast nonthermally assisted melting with the strength of the electron-phonon coupling determining the lifetime of the new solid phase. In tungsten the melting transition is predicted to occur too rapidly for the fcc phase to be detectable during laser irradiation.

AB - The rearrangement of a material's electron density during laser irradiation leads to modified nonthermal forces on the atoms that may lead to coherent atomic motions and structural phase transformation on very short time scales. We present ab initio molecular dynamics simulations of a martensitic solid-solid phase transformation in tungsten under conditions of strong electronic excitation. The transformation is ultrafast, taking just over a picosecond, and follows the tetragonal Bain path. To examine whether a solid-solid bcc-fcc phase transformation could occur during laser irradiation, we use two-temperature molecular dynamics (2T-MD) simulations with a specially developed potential dependent on the electronic temperature. Our simulations show that the occurrence of the solid-solid phase transformation is in competition with ultrafast nonthermally assisted melting with the strength of the electron-phonon coupling determining the lifetime of the new solid phase. In tungsten the melting transition is predicted to occur too rapidly for the fcc phase to be detectable during laser irradiation.

U2 - 10.1103/PhysRevB.92.134110

DO - 10.1103/PhysRevB.92.134110

M3 - Journal article

VL - 92

JO - Physical review B

JF - Physical review B

SN - 1098-0121

IS - 13

M1 - 134110

ER -