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Numerical Heat Transfer, Part A: Applications
An International Journal of Computation and Methodology
Volume 71, 2017 - Issue 2
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Original Articles

Multiscale modeling of femtosecond laser irradiation on a copper film with electron thermal conductivity from ab initio calculation

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Pages 128-136 | Received 13 Jun 2016, Accepted 12 Oct 2016, Published online: 05 Jan 2017
 

ABSTRACT

By combining the ab initio quantum mechanics (QM) calculation and the Drude model, electron temperature- and lattice temperature-dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction, which couples the classical molecular dynamics (MD) and the two-temperature model (TTM). The results indicated that the electron thermal conductivity obtained from ab initio calculation leads to faster thermal diffusion than that using the electron thermal conductivity from empirical determination, which further induces a deeper melting region, a larger number of density waves travelling inside the copper film, and more various speeds of atomic clusters ablated from the irradiated film surface.

Nomenclature

A=

material constants describing the electron–electron scattering rate, s−1K−2

B=

material constants describing the electron–phonon scattering rate, s−1K−1

Ce=

electron heat capacity, J/(m3K)

E=

energy, J

f=

Fermi–Dirac distribution function

g=

electron density of states

Geph=

electron–phonon coupling factor, W/(m3K)

J=

laser fluence, J/cm2

k=

thermal conductivity, W/(mK)

kB=

Boltzmann constant, 1.38 × 10−23J/K

L=

penetrating depth, m

m=

mass, kg

q=

heat flux, W/m2

ri=

position of a nucleus

R=

reflectivity

t=

time, s

T=

temperature, K

v=

velocity, m/s

Vc=

volume of unit cell, m3

ε=

electron energy level, J

μ=

chemical potential, J

λω2=

second moment of the electron–phonon spectral function, meV2

ρ=

density, kg/m3

τe=

total electron scattering time

τxx=

thermal stress, GPa

Subscripts and Superscripts=
e=

electron

F=

Fermi

l=

lattice

op=

optical

p=

pulse

Acronyms and abbreviations widely used in text and list of references=
FDM=

finite difference method

MD=

molecular dynamics

QM=

quantum mechanics

TTM=

two-temperature model

Nomenclature

A=

material constants describing the electron–electron scattering rate, s−1K−2

B=

material constants describing the electron–phonon scattering rate, s−1K−1

Ce=

electron heat capacity, J/(m3K)

E=

energy, J

f=

Fermi–Dirac distribution function

g=

electron density of states

Geph=

electron–phonon coupling factor, W/(m3K)

J=

laser fluence, J/cm2

k=

thermal conductivity, W/(mK)

kB=

Boltzmann constant, 1.38 × 10−23J/K

L=

penetrating depth, m

m=

mass, kg

q=

heat flux, W/m2

ri=

position of a nucleus

R=

reflectivity

t=

time, s

T=

temperature, K

v=

velocity, m/s

Vc=

volume of unit cell, m3

ε=

electron energy level, J

μ=

chemical potential, J

λω2=

second moment of the electron–phonon spectral function, meV2

ρ=

density, kg/m3

τe=

total electron scattering time

τxx=

thermal stress, GPa

Subscripts and Superscripts=
e=

electron

F=

Fermi

l=

lattice

op=

optical

p=

pulse

Acronyms and abbreviations widely used in text and list of references=
FDM=

finite difference method

MD=

molecular dynamics

QM=

quantum mechanics

TTM=

two-temperature model

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