Examples

This document gives an overview of the XML example files provided for illustrating the various almaBTE executables and their xml syntax.

The .xml files listed below can be found in the /test_resources/examples directory.

Important Note / Disclaimer

The examples discussed in this manual are for illustration purposes only.

In particular, the wavevector grid employed in the examples is purposely coarse in order to speed up the process. For actual calculations we recommend the following minimal settings to ensure sufficiently converged thermal properties:

• cubic systems (2 atoms per unit cell): <gridDensity A="24" B="24" C="24">
• wurtzites (4 atoms per unit cell): <gridDensity A="15" B="15" C="15">

Quick Navigation

• VCAbuilder
• superlattice_builder
• kappa_Tsweep
• cumulativecurves
• kappa_crossplanefilms
• kappa_inplanefilms
• steady_montecarlo1d
• steady_montecarlo1d_powersource
• transient_analytic1d

Example input files for VCAbuilder

• Example 1: Monatomic single crystal
• Example 2: Diatomic single crystal
• Example 3: Binary alloy
• Example 4: Ternary alloy
• Example 5: Batch of varying compositions of binary alloy
• Example 6: Batch of varying compositions of quaternary alloy with 1 free parameter
• Example 7: Batch of varying compositions of quaternary alloy with 2 free parameters

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---

VCAbuilder_example1.xml : Si

<singlecrystal>

  
  
  <materials_repository root_directory=".."/>

  
  <compound name="Si"/>

  
  <gridDensity A="12" B="12" C="12"/>

  
  
  
  
  <target directory="../Si"/>

  
  <overwrite/>

</singlecrystal>

---

VCAbuilder_example2.xml : GaAs

<singlecrystal>

  
  
  <materials_repository root_directory=".."/>

  
  <compound name="GaAs"/>

  
  <gridDensity A="12" B="12" C="12"/>

  
  
  
  
  <target directory="../GaAs"/>

  
  <overwrite/>

</singlecrystal>

---

VCAbuilder_example3.xml : Si_0.4Ge_0.6 alloy

<alloy>

  
  
  <materials_repository root_directory=".."/>

  
  <compound name="Si" mixfraction="0.4"/>
  <compound name="Ge" mixfraction="0.6"/>

  
  <gridDensity A="12" B="12" C="12"/>

  
  
  
  
  <target directory="../SiGe"/>

  
  <overwrite/>

</alloy>

---

VCAbuilder_example4.xml : In_0.53Ga_0.47As alloy

<alloy>

  
  
  <materials_repository root_directory=".."/>

  
  <compound name="InAs" mixfraction="0.53"/>
  <compound name="GaAs" mixfraction="0.47"/>

  
  <gridDensity A="12" B="12" C="12"/>

  
  
  
  
  <target directory="../InGaAs"/>

  
  <overwrite/>

</alloy>

---

VCAbuilder_example5.xml : batch creation of Si_1-xGe_x alloys with x = 0.2, 0.4, 0.6, and 0.8

<parametricalloy>

  
  <mixparameter name="x" start="0.2" stop="0.8" step="0.2"/>

  
  
  <materials_repository root_directory=".."/>

  
  <compound name="Si" mixfraction="AUTO"/>
  <compound name="Ge" mixfraction="x"/>

  
  <gridDensity A="4" B="4" C="4"/>

  
  
  
  
  <target directory="../SiGe"/>

  
  <overwrite/>

</parametricalloy>

---

VCAbuilder_example6.xml : batch creation of In_xGa_0.8-xAl_0.2As alloys

<parametricalloy>

  
  <mixparameter name="x" start="0.2" stop="0.8" step="0.2"/>

  
  
  <materials_repository root_directory=".."/>

  
  <compound name="InAs" mixfraction="x"/>
  <compound name="GaAs" mixfraction="AUTO"/>
  <compound name="AlAs" mixfraction="0.2"/>

  
  <gridDensity A="4" B="4" C="4"/>

  
  
  
  
  <target directory="../InGaAlAs"/>

  
  <overwrite/>

</parametricalloy>

---

VCAbuilder_example7.xml : batch creation of In_xGa_yAl_1-x-yAs alloys

<parametricalloy>

  
  <mixparameter name="x" start="0.2" stop="0.8" step="0.2"/>
  <mixparameter name="y" start="0.2" stop="0.8" step="0.2"/>

  
  
  <materials_repository root_directory=".."/>

  
  <compound name="InAs" mixfraction="x"/>
  <compound name="GaAs" mixfraction="y"/>
  <compound name="AlAs" mixfraction="AUTO"/>

  
  <gridDensity A="4" B="4" C="4"/>

  
  
  
  
  <target directory="../InGaAlAs"/>

  
  <overwrite/>

</parametricalloy>

Example input files for superlattice_builder

• Example 1: Idealised InAs/GaAs superlattice
• Example 2: Realistic InAs/GaAs superlattice
• Example 3: Realistic Si/Ge superlattice

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---

superlattice_builder_example1.xml : idealised (digital) InAs/GaAs superlattice

<superlattice>

  
  
  <materials_repository root_directory=".."/>

  
  
  <gridDensity A="8" B="8" C="8"/>

  
  
  
  
  <normal na="0" nb="1" nc="1" nqline="501"/>

  
  <compound name="GaAs"/>
  <compound name="InAs"/>

  
  

  
  
  
  

  <layer mixfraction="1"/>
  <layer mixfraction="1"/>
  <layer mixfraction="0"/>
  <layer mixfraction="0"/>
  <layer mixfraction="0"/>
  <layer mixfraction="0"/>
  <layer mixfraction="0"/>
  <layer mixfraction="0"/>
  <layer mixfraction="0"/>
  <layer mixfraction="0"/>

  
  
  
  
  <target directory="../InGaAs_superlattice"/>

</superlattice>

---

superlattice_builder_example2.xml : realistic InAs/GaAs superlattice

<superlattice>

  
  
  <materials_repository root_directory=".."/>

  
  
  <gridDensity A="8" B="8" C="8"/>

  
  
  
  
  <normal na="0" nb="1" nc="1" nqline="501"/>

  
  <compound name="GaAs"/>
  <compound name="InAs"/>

  
  

  
  
  
  <layer mixfraction="0.0000000000"/>
  <layer mixfraction="0.1563524998"/>
  <layer mixfraction="0.1250819998"/>
  <layer mixfraction="0.1000655999"/>
  <layer mixfraction="0.0800524799"/>
  <layer mixfraction="0.0640419839"/>
  <layer mixfraction="0.0512335871"/>
  <layer mixfraction="0.0409868697"/>
  <layer mixfraction="0.0327894958"/>
  <layer mixfraction="0.0262315966"/>
  <layer mixfraction="0.0209852773"/>
  <layer mixfraction="0.0167882218"/>
  <layer mixfraction="0.0134305775"/>
  <layer mixfraction="0.0107444620"/>
  <layer mixfraction="0.0085955696"/>
  <layer mixfraction="0.0068764557"/>
  <layer mixfraction="0.0055011645"/>
  <layer mixfraction="0.0044009316"/>
  <layer mixfraction="0.0035207453"/>
  <layer mixfraction="0.0028165962"/>
  <layer mixfraction="0.0022532770"/>
  <layer mixfraction="0.0018026216"/>
  <layer mixfraction="0.0014420973"/>
  <layer mixfraction="0.0011536778"/>
  <layer mixfraction="0.0009229423"/>
  <layer mixfraction="0.0007383538"/>
  <layer mixfraction="0.0005906830"/>
  <layer mixfraction="0.0004725464"/>
  <layer mixfraction="0.0003780371"/>
  <layer mixfraction="0.0003024297"/>
  <layer mixfraction="0.0002419438"/>
  <layer mixfraction="0.0001935550"/>
  <layer mixfraction="0.0001548440"/>
  <layer mixfraction="0.0001238752"/>
  <layer mixfraction="0.0000991002"/>
  <layer mixfraction="0.0000792801"/>

  
  
  
  
  <target directory="../InGaAs_superlattice"/>

</superlattice>

---

superlattice_builder_example3.xml : realistic Si/Ge superlattice

<superlattice>

  
  
  <materials_repository root_directory=".."/>

  
  
  <gridDensity A="8" B="8" C="8"/>

  
  
  
  
  <normal na="0" nb="1" nc="1" nqline="501"/>

  
  <compound name="Si"/>
  <compound name="Ge"/>

  
  <layer mixfraction="0.009649"/>
  <layer mixfraction="0.009332"/>
  <layer mixfraction="0.009029"/>
  <layer mixfraction="0.008741"/>
  <layer mixfraction="0.008467"/>
  <layer mixfraction="0.008205"/>
  <layer mixfraction="0.007955"/>
  <layer mixfraction="0.007716"/>
  <layer mixfraction="0.007487"/>
  <layer mixfraction="0.007267"/>
  <layer mixfraction="0.007058"/>
  <layer mixfraction="0.006856"/>
  <layer mixfraction="0.006663"/>
  <layer mixfraction="0.006476"/>
  <layer mixfraction="0.006298"/>
  <layer mixfraction="0.006126"/>
  <layer mixfraction="0.005960"/>
  <layer mixfraction="0.005800"/>
  <layer mixfraction="0.005647"/>
  <layer mixfraction="0.005498"/>
  <layer mixfraction="0.005356"/>
  <layer mixfraction="0.005218"/>
  <layer mixfraction="0.005085"/>
  <layer mixfraction="0.025507"/>
  <layer mixfraction="0.032527"/>
  <layer mixfraction="0.021679"/>
  <layer mixfraction="0.020506"/>
  <layer mixfraction="0.019440"/>
  <layer mixfraction="0.018466"/>
  <layer mixfraction="0.017573"/>
  <layer mixfraction="0.016750"/>
  <layer mixfraction="0.015991"/>
  <layer mixfraction="0.015288"/>
  <layer mixfraction="0.014635"/>
  <layer mixfraction="0.014026"/>
  <layer mixfraction="0.013458"/>
  <layer mixfraction="0.012927"/>
  <layer mixfraction="0.012428"/>
  <layer mixfraction="0.011959"/>
  <layer mixfraction="0.011517"/>
  <layer mixfraction="0.011101"/>
  <layer mixfraction="0.010708"/>
  <layer mixfraction="0.010336"/>
  <layer mixfraction="0.009983"/>
  <layer mixfraction="0.009649"/>
  <layer mixfraction="0.009332"/>
  <layer mixfraction="0.009029"/>
  <layer mixfraction="0.008741"/>
  <layer mixfraction="0.008467"/>
  <layer mixfraction="0.008205"/>
  <layer mixfraction="0.007955"/>
  <layer mixfraction="0.007716"/>
  <layer mixfraction="0.007487"/>
  <layer mixfraction="0.007267"/>
  <layer mixfraction="0.007058"/>
  <layer mixfraction="0.006856"/>
  <layer mixfraction="0.006663"/>
  <layer mixfraction="0.006476"/>
  <layer mixfraction="0.006298"/>
  <layer mixfraction="0.006126"/>
  <layer mixfraction="0.005960"/>
  <layer mixfraction="0.005800"/>
  <layer mixfraction="0.005647"/>
  <layer mixfraction="0.005498"/>
  <layer mixfraction="0.005356"/>
  <layer mixfraction="0.005218"/>
  <layer mixfraction="0.005085"/>
  <layer mixfraction="0.025507"/>
  <layer mixfraction="0.032527"/>

  
  
  
  
  <target directory="../SiGe_superlattice"/>

</superlattice>

Example input file for kappa_Tsweep

• Example: Obtain Si bulk properties at 100K, 200K, ... , 1000K.

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---

kappa_Tsweep_example.xml : Obtain thermal conductivities and heat capacity of Si over a linear temperature sweep.

<Tsweep>

  
  
  <H5repository root_directory=".."/>

  
  
  <compound directory="Si" base="Si" gridA="12" gridB="12" gridC="12"/>

  
  <sweep type="lin" start="100" stop="1000" points="10"/>

  
  
  <transportAxis x="0" y="0" z="1"/>

  
  
  <fullBTE iterative="true"/>

  
  <outputHeatCapacity/>

  
  
  
  <target directory="examples_output/kappa_Tsweep/Si" file="AUTO"/>

</Tsweep>

Plotting the outputs generated by this example produces the following:

Example input file for cumulativecurves

• Example: Resolve phonon contributions to Si thermal conductivity and heat capacity.

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---

cumulativecurves_example.xml : Resolve Si thermal conductivity and heat capacity by various phonon metrics.

<cumulativecurves>

  
  
  <H5repository root_directory=".."/>

  
  
  <compound directory="Si" base="Si" gridA="12" gridB="12" gridC="12"/>

  
  <transportAxis x="0" y="0" z="1"/>

  
  <output conductivity="true" capacity="true"/>

  
  
  
  
  <resolveby MFP="true" projMFP="true" RT="true" freq="true" angfreq="true" energy="true"/>

  
  <optionalsettings curvepoints="500"/>

  
  
  
  
  <target directory="examples_output/cumulativecurves/Si"/>

</cumulativecurves>

Plotting selected outputs generated by running this example without optional arguments (ambient temperature set at 300K) produces the following:

Example input file for kappa_crossplanefilms

• Example: Obtain cross-plane conductivities for In_0.53Ga_0.47As films.

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---

kappa_crossplanefilms_example.xml : Determine values and compact parametric form for cross-plane conductivity in In_0.53Ga_0.47As films.

<crossplanefilmsweep>

  
  
  <H5repository root_directory=".."/>

  
  
  <compound directory="InGaAs" base="In0.53Ga0.47As" gridA="12" gridB="12" gridC="12"/>

  
  <sweep type="log" start="1e-9" stop="1e-4" points="51"/>

  
  <transportAxis x="0" y="0" z="1"/>

  
  <obtainCompactModel/>

  
  
  
  <target directory="examples_output/kappa_crossplanefilms/InGaAs" file="AUTO"/>

</crossplanefilmsweep>

Example input file for kappa_inplanefilms

• Example: Obtain in-plane conductivities for In_0.53Ga_0.47As films.

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---

kappa_inplanefilms_example.xml : Determine values for in-plane conductivity in In_0.53Ga_0.47As films.

<inplanefilmsweep>

  
  
  <H5repository root_directory=".."/>

  
  
  <compound directory="InGaAs" base="In0.53Ga0.47As" gridA="12" gridB="12" gridC="12"/>

  
  <sweep type="log" start="1e-9" stop="1e-4" points="51"/>

  
  <transportAxis x="1" y="0" z="0"/>

  
  
  <normalAxis x="0" y="0" z="1"/>

  
  
  <specularity value="0.2"/>

  
  
  
  <target directory="examples_output/kappa_inplanefilms/InGaAs" file="AUTO"/>

</inplanefilmsweep>

Plotting selected outputs generated by running the kappa_crossplanefilms and kappa_inplanefilms examples without optional argument (ambient temperature set at 300K) produces the following:

Example input files for steady_montecarlo1d

• Example 1: Single-layer structure
• Example 2: Multi-layer structure (only temperature profile)
• Example 3: Multi-layer structure (additionally resolve spectral heat flux)
• Helper script: Matlab/Octave script to visualise spectral heat flux as colormap

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---

steady_montecarlo1d_example1.xml : Obtain temperature profile inside Si thin film.

<materials>

  
  
  <H5repository root_directory=".."/>

  
  
  <material label="pureSi" directory="Si" compound="Si" gridA="12" gridB="12" gridC="12"/>

</materials>

<layers>

  
  
  
  <layer label="Si_slab" index="1" material="pureSi" thickness="200.0"/>

</layers>

<simulation>

  
  
  
  <core deltaT="2.0" particles="1e6" bins="200"/>

  
  <transportAxis x="0" y="0" z="1"/>

  
  
  <target directory="examples_output/steady_montecarlo1d/example1"/>

</simulation>

Running this example without optional argument (ambient temperature set at 300K) produced the following results. Note that numerical values will slightly vary each trial due to the inherently stochastic nature of Monte Carlo simulations.

basicproperties_300K.txt

LAYER 1 pureSi (200 nm)
T_TOP 301 K
T_BOTTOM 299 K
T_REF 300 K
N_PARTICLES 1000000
HEAT_FLUX 533.53 MW/m^2
HEAT_FLUX_TOLERANCE 772.746 kW/m^2
EFF_CONDUCTIVITY 53.353 W/m-K
EFF_CONDUCTIVITY_TOLERANCE 0.0772746 W/m-K
EFF_RESISTIVITY 3.74862 nK-m^2/W
EFF_CONDUCTANCE 266.765 MW/K-m^2

---

steady_montecarlo1d_example2.xml : Obtain temperature profile inside Si/Ge/Si structure.

<materials>

  
  
  <H5repository root_directory=".."/>

  
  
  <material label="pureSi" directory="Si" compound="Si" gridA="12" gridB="12" gridC="12"/>
  <material label="pureGe" directory="Ge" compound="Ge" gridA="12" gridB="12" gridC="12"/>

</materials>

<layers>

  
  
  
  <layer label="cap" index="1" material="pureSi" thickness="100.0"/>
  <layer label="device" index="2" material="pureGe" thickness="100.0"/>
  <layer label="substrate" index="3" material="pureSi" thickness="100.0"/>

</layers>

<simulation>

  
  
  
  <core deltaT="2.0" particles="1e6" bins="300"/>

  
  <transportAxis x="0" y="0" z="1"/>

  
  
  <target directory="examples_output/steady_montecarlo1d/example2"/>

</simulation>

Running this example without optional argument (ambient temperature set at 300K) produced the following results. Note that numerical values will slightly vary each trial due to the inherently stochastic nature of Monte Carlo simulations.

basicproperties_300K.txt

LAYER 1 pureSi (100 nm)
LAYER 2 pureGe (100 nm)
LAYER 3 pureSi (100 nm)
T_TOP 301 K
T_BOTTOM 299 K
T_REF 300 K
N_PARTICLES 1000000
HEAT_FLUX 102.881 MW/m^2
HEAT_FLUX_TOLERANCE 242.053 kW/m^2
EFF_CONDUCTIVITY 15.4321 W/m-K
EFF_CONDUCTIVITY_TOLERANCE 0.036308 W/m-K
EFF_RESISTIVITY 19.4399 nK-m^2/W
EFF_CONDUCTANCE 51.4405 MW/K-m^2

---

steady_montecarlo1d_example3.xml : Obtain temperature profile and spectral heat flux (resolved by phonon angular frequency) inside Si/Ge/Si structure.

<materials>

  
  
  <H5repository root_directory=".."/>

  
  
  <material label="pureSi" directory="Si" compound="Si" gridA="12" gridB="12" gridC="12"/>
  <material label="pureGe" directory="Ge" compound="Ge" gridA="12" gridB="12" gridC="12"/>

</materials>

<layers>

  
  
  
  <layer label="cap" index="1" material="pureSi" thickness="100.0"/>
  <layer label="device" index="2" material="pureGe" thickness="100.0"/>
  <layer label="substrate" index="3" material="pureSi" thickness="100.0"/>

</layers>

<simulation>

  
  
  
  <core deltaT="2.0" particles="1e5" bins="300"/>

  
  <transportAxis x="0" y="0" z="1"/>

  
  
  <target directory="examples_output/steady_montecarlo1d/example3"/>

</simulation>

<spectralflux>

    
    <resolution frequencybins="200"/>

    
    
    
    

    
    
    <locationrange start="1" stop="299" step="1"/>

</spectralflux>

Running this example without optional argument (ambient temperature set at 300K) produced the following results. Note that numerical values will slightly vary each trial due to the inherently stochastic nature of Monte Carlo simulations.

basicproperties_300K.txt

LAYER 1 pureSi (100 nm)
LAYER 2 pureGe (100 nm)
LAYER 3 pureSi (100 nm)
T_TOP 301 K
T_BOTTOM 299 K
T_REF 300 K
N_PARTICLES 100000
HEAT_FLUX 102.18 MW/m^2
HEAT_FLUX_TOLERANCE 1.56173 MW/m^2
EFF_CONDUCTIVITY 15.327 W/m-K
EFF_CONDUCTIVITY_TOLERANCE 0.23426 W/m-K
EFF_RESISTIVITY 19.5734 nK-m^2/W
EFF_CONDUCTANCE 51.0899 MW/K-m^2

---

make_colormap.m : matlab / octave script for visualising the spectral heat flux across space as a colormap.

%Declare some variables

Nspace = 299;
Nbins = 200;
spacegrid = linspace(1,299,Nspace);
spaceunit = 'nm';
omegagrid = zeros(Nbins);
flux = zeros(Nbins,Nspace);
flux_plot = zeros(Nbins,Nspace);

%Read csv files

for nsurf=1:Nspace

  file = strcat('spectralflux_surface_',num2str(nsurf),'_300K.csv');
  disp(['Processing ' file]);
  fflush(stdout);
  data = csvread(file);
  flux(:,nsurf) = flipud(data(2:end,2));

  if(nsurf==1)
    omegagrid = flipud(data(2:end,1));
  endif

endfor

%Obtain color tables

figure;
imagesc(spacegrid,omegagrid,zeros(Nbins,Nspace));
colormap(jet)
colordata_buffer = colormap;
colordata_plus = colordata_buffer(1:56,1:3);
colormap(copper)
colordata_buffer = flipud(colormap);
colordata_minus = colordata_buffer(1:56,1:3);
close;

%Determine largest positive and negative heat fluxes

qmax = max(max(flux));
qmin = min(min(flux));
disp(['qmax = ' num2str(qmax)]);
disp(['qmin = ' num2str(qmin)]);

%Make rescaled versions of positive and negative data

for nrow=1:size(flux,1)
 for ncol=1:size(flux,2)
  if(flux(nrow,ncol)>=0) flux_plot(nrow,ncol) = flux(nrow,ncol)/qmax; endif
  if(flux(nrow,ncol)<0) flux_plot(nrow,ncol) = -abs(flux(nrow,ncol))/abs(qmin); endif
 endfor
endfor

% Make plot

imagesc(spacegrid,omegagrid,flux_plot);
set(gca,'Ydir','normal');
caxis([-1 1]);
colormap([colordata_minus;[0 0 0];colordata_plus]);
colorbar;
set(gca,'Fontsize',16);
xlabel(strcat('position [',spaceunit,']'));
ylabel('phonon frequency [rad/ps]');
saveas(gca,'colorplot.png');

Example input files for steady_montecarlo1d_powersource

• Example 1: Single-layer structure
• Example 2: Multi-layer structure (only temperature profile)
• Example 3: Multi-layer structure (additionally resolve spectral heat flux)

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---

steady_montecarlo1d_powermap_example1.xml : Obtain temperature profile inside Si thin film.

<materials>

  
  
  <H5repository root_directory=".."/>

  
  
  <material label="pureSi" directory="Si" compound="Si" gridA="12" gridB="12" gridC="12"/>

</materials>

<layers>

  
  
  
  <layer label="Si_slab" index="1" material="pureSi" thickness="200.0"/>

</layers>

<simulation>

  
  
  <core Tambient="300.0" powerdensity="1e8" particles="1e5" bins="200"/>

  
  <transportAxis x="0" y="0" z="1"/>

  
  
  <target directory="examples_output/steady_montecarlo1d_powersource/example1"/>

</simulation>

Running this example without optional argument (ambient temperature set at 300K) produced the following results. Note that numerical values will slightly vary each trial due to the inherently stochastic nature of Monte Carlo simulations.

basicproperties_300K.txt

LAYER 1 pureSi (200 nm)
T_AMBIENT 300 K
SOURCE_DISSIPATION 100 MW/m^2
N_PARTICLES 100000
DELTAT_SOURCE 0.398035 K
DELTAT_SOURCE_TOLERANCE 0.00190553 K
EFF_CONDUCTIVITY 50.2515 W/m-K
EFF_CONDUCTIVITY_TOLERANCE 0.240278 W/m-K
EFF_RESISTIVITY 3.97998 nK-m^2/W
EFF_CONDUCTANCE 251.257 MW/K-m^2

---

steady_montecarlo1d_powersource_example2.xml : Obtain temperature profile inside Si/Ge/Si structure.

<materials>

  
  
  <H5repository root_directory=".."/>

  
  
  <material label="pureSi" directory="Si" compound="Si" gridA="12" gridB="12" gridC="12"/>
  <material label="pureGe" directory="Ge" compound="Ge" gridA="12" gridB="12" gridC="12"/>

</materials>

<layers>

  
  
  
  <layer label="cap" index="1" material="pureSi" thickness="100.0"/>
  <layer label="device" index="2" material="pureGe" thickness="100.0"/>
  <layer label="substrate" index="3" material="pureSi" thickness="100.0"/>

</layers>

<simulation>



<core Tambient="300.0" powerdensity="1e8" particles="1e5" bins="200"/>

  
  <transportAxis x="0" y="0" z="1"/>

  
  
  <target directory="examples_output/steady_montecarlo1d_powersource/example2"/>

</simulation>

Running this example without optional argument (ambient temperature set at 300K) produced the following results. Note that numerical values will slightly vary each trial due to the inherently stochastic nature of Monte Carlo simulations.

basicproperties_300K.txt

LAYER 1 pureSi (100 nm)
LAYER 2 pureGe (100 nm)
LAYER 3 pureSi (100 nm)
T_AMBIENT 300 K
SOURCE_DISSIPATION 100 MW/m^2
N_PARTICLES 100000
DELTAT_SOURCE 1.98269 K
DELTAT_SOURCE_TOLERANCE 0.00656331 K
EFF_CONDUCTIVITY 15.1316 W/m-K
EFF_CONDUCTIVITY_TOLERANCE 0.0500762 W/m-K
EFF_RESISTIVITY 19.8261 nK-m^2/W
EFF_CONDUCTANCE 50.4387 MW/K-m^2

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steady_montecarlo1d_powersource_example3.xml : Obtain temperature profile and spectral heat flux (resolved by phonon angular frequency) inside Si/Ge/Si structure.

<materials>

  
  
  <H5repository root_directory=".."/>

  
  
  <material label="pureSi" directory="Si" compound="Si" gridA="12" gridB="12" gridC="12"/>
  <material label="pureGe" directory="Ge" compound="Ge" gridA="12" gridB="12" gridC="12"/>

</materials>

<layers>

  
  
  
  <layer label="cap" index="1" material="pureSi" thickness="100.0"/>
  <layer label="device" index="2" material="pureGe" thickness="100.0"/>
  <layer label="substrate" index="3" material="pureSi" thickness="100.0"/>

</layers>

<simulation>



<core Tambient="300.0" powerdensity="1e8" particles="1e4" bins="200"/>

  
  <transportAxis x="0" y="0" z="1"/>

  
  
  <target directory="examples_output/steady_montecarlo1d_powersource/example3"/>

</simulation>

<spectralflux>

    
    <resolution frequencybins="200"/>

    
    
    
    

    
    
    <locationrange start="1" stop="299" step="1"/>

</spectralflux>

Running this example without optional argument (ambient temperature set at 300K) produced the following results. Note that numerical values will slightly vary each trial due to the inherently stochastic nature of Monte Carlo simulations.

basicproperties_300K.txt

LAYER 1 pureSi (100 nm)
LAYER 2 pureGe (100 nm)
LAYER 3 pureSi (100 nm)
T_AMBIENT 300 K
SOURCE_DISSIPATION 100 MW/m^2
N_PARTICLES 10000
DELTAT_SOURCE 1.93148 K
DELTAT_SOURCE_TOLERANCE 0.0276022 K
EFF_CONDUCTIVITY 15.5452 W/m-K
EFF_CONDUCTIVITY_TOLERANCE 0.229505 W/m-K
EFF_RESISTIVITY 19.2985 nK-m^2/W
EFF_CONDUCTANCE 51.8175 MW/K-m^2

Example input file for transient_analytic1d

• Example: Analyse transient response of In_0.53Ga_0.47As.

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transient_analytic1d_example.xml : Determine temperature profiles at specific times and transient evolution of source response and MSD for single-pulse input in In_0.53Ga_0.47As.

<analytic1d>

  
  
  <H5repository root_directory=".."/>

  
  
  <compound directory="InGaAs" base="In0.53Ga0.47As" gridA="12" gridB="12" gridC="12"/>

  
  <transportAxis x="0" y="0" z="1"/>

  
  
  
  <spacecurves spacepoints = "500" timepoints="{10e-9,30e-9,100e-9,300e-9,1e-6,3e-6,10e-6}"/>

  
  
  
  
  <sourcetransient timesweep="log" tstart="1e-9" tstop="1e-4" points="101"/>

  
  
  <MSD timesweep="log" tstart="1e-12" tstop="1e-6" points="121"/>

  
  
  
  
  <target directory="examples_output/transient_analytic1d/In0.53Ga0.47As"/>

</analytic1d>

Plotting selected output produced by running this example without optional argument (ambient temperature set at 300K) yields the following.