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https://github.com/Cantera/cantera.git
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154 lines
4.2 KiB
XML
154 lines
4.2 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<phase dim="3" id="Li7Si3_and_Interstitials(S)">
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<elementArray datasrc="elements.xml">
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Li Si
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</elementArray>
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<kinetics model="None"/>
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<thermo model="LatticeSolid">
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<LatticeArray>
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<!-- phase Li7Si3(S) -->
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<phase dim="3" id="Li7Si3(S)">
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<elementArray datasrc="elements.xml">
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Li Si
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</elementArray>
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<speciesArray datasrc="#species_LiSi(S)"> Li7Si3(S) </speciesArray>
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<thermo model="StoichSubstance">
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<density units="g/cm3"> 1.39 </density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<!-- phase Li7Si3_Interstitial -->
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<phase dim="3" id="Li7Si3_Interstitial">
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<elementArray datasrc="elements.xml">
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Li Si
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</elementArray>
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<speciesArray datasrc="#species_LiSi(S)"> Li(i) V(i) </speciesArray>
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<thermo model="Lattice">
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<site_density units="gmol/cm3"> 1.046344E-2 </site_density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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<state>
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<temperature units="K"> 725.0 </temperature>
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<pressure units="atm"> 1.0 </pressure>
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<moleFractions> Li(i):0.01 V(i):0.99 </moleFractions>
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</state>
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</phase>
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</LatticeArray>
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<LatticeStoichiometry>
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Li7Si3(S):1.0
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Li7Si3_Interstitial:1.0
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</LatticeStoichiometry>
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</thermo>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_LiSi(S)">
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<!-- species Li7Si3(S) -->
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<!-- melting temperature = 861 K (phase diagram in Guidotti, Masset)) -->
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<species name="Li7Si3(S)">
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<atomArray> Li:7 Si:3 </atomArray>
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<thermo>
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<Shomate Pref="1 bar" Tmax="700.0" Tmin="250.0">
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<floatArray size="7">
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295.73961 ,
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-6.753295 ,
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-44.538551 ,
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29.738846 ,
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-1.022387 ,
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-348.88919 ,
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554.35647
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</floatArray>
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</Shomate>
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<Shomate Pref="1 bar" Tmax="2700.0" Tmin="700.0">
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<floatArray size="7">
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250.51429 ,
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51.125155 ,
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-28.341244 ,
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6.242135 ,
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1.346861 ,
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-328.46578 ,
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498.84106
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</floatArray>
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</Shomate>
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</thermo>
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<density units="g/cm3"> 1.39 </density>
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</species>
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<!-- species Li7d3Si(S) -->
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<!-- meltingZtemperature = 861 K (phase diagram in Guidotti, Masset)) -->
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<species name="Li7d3Si(S)">
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<atomArray> Li:2.3333333333333 Si:1.0 </atomArray>
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<thermo>
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<Shomate Pref="1 bar" Tmax="700.0" Tmin="250.0">
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<floatArray size="7">
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98.57987 ,
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-2.2510983 ,
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-14.846184 ,
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9.9129487 ,
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-0.34079567,
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-116.2964 ,
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184.78549
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</floatArray>
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</Shomate>
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<Shomate Pref="1 bar" Tmax="2700.0" Tmin="700.0">
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<floatArray size="7">
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83.504763 ,
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17.041718 ,
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-9.4470813 ,
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2.0807117 ,
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0.44895367 ,
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-109.48859 ,
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166.28035
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</floatArray>
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</Shomate>
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</thermo>
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<density units="g/cm3"> 1.39 </density>
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</species>
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<!-- species Li(i) -->
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<species name="Li(i)">
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<atomArray> Li:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/gmol"> 0.0E5 </h0>
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<s0 units="J/mol/K">20.0 </s0>
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<cp0 units="J/mol/K">20.0 </cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species V(i) -->
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<species name="V(i)">
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<atomArray></atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol"> 89.8 </h0>
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<s0 units="J/mol/K"> 0.0 </s0>
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<cp0 units="J/mol/K"> 0.0 </cp0>
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</const_cp>
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</thermo>
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</species>
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</speciesData>
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</ctml>
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