ATC version 2.0, date: Aug7

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-07 21:34:54 +00:00
parent fafff431e9
commit 7855ef6dda
195 changed files with 83477 additions and 4499 deletions
--- a/lib/atc/ElectronPhononExchange.cpp
+++ b/lib/atc/ElectronPhononExchange.cpp
@ -0,0 +1,115 @@
+#include "Material.h"
+#include "ElectronPhononExchange.h"
+#include "ATC_Error.h"
+#include "LammpsInterface.h"
+
+#include <iostream>
+#include <fstream>
+#include <math.h>
+
+using ATC_Utility::command_line;
+using ATC_Utility::str2dbl;
+using ATC_Utility::str2int;
+
+namespace ATC {
+
+ElectronPhononExchangeLinear::ElectronPhononExchangeLinear(
+  fstream &fileId, map<string,double> & parameters) 
+  : ElectronPhononExchange(),
+  exchangeCoef_(0)
+{
+  if (!fileId.is_open()) throw ATC_Error("cannot open material file");
+  vector<string> line;
+  while(fileId.good()) {
+    command_line(fileId, line);
+    if (line.size() == 0) continue;
+    if (line[0] == "end") return;
+    else if (line[0] == "coefficient") {
+      exchangeCoef_ = str2dbl(line[1]);
+      parameters["electron_phonon_exchange_coefficient"] = exchangeCoef_;
+    }
+    else {
+      throw ATC_Error( "unrecognized material function "+line[0]);
+    }
+  }
+}
+
+ElectronPhononExchangePowerLaw::ElectronPhononExchangePowerLaw(
+  fstream &fileId, map<string,double> & parameters) 
+  : ElectronPhononExchange(),
+  exchangeCoef_(0),
+  exponent_(1)
+{
+  if (!fileId.is_open()) throw ATC_Error("cannot open material file");
+  vector<string> line;
+  while(fileId.good()) {
+    command_line(fileId, line);
+    if (line.size() == 0) continue;
+    if (line[0] == "end") return;
+    else if (line[0] == "coefficient") {
+      exchangeCoef_ = str2dbl(line[1]);
+      parameters["electron_phonon_exchange_coefficient"] = exchangeCoef_;
+    }
+    else if (line[0] == "exponent") {
+      exponent_ = str2int(line[1]);
+    }
+    else {
+      throw ATC_Error( "unrecognized material function "+line[0]);
+    }
+  }
+}
+
+ElectronPhononExchangeHertel::ElectronPhononExchangeHertel(fstream &fileId,
+                                                           map<string,double> & parameters,
+                                                           Material * material) 
+  : ElectronPhononExchange(),
+    exchangeCoef_(0),
+    debeyeTemperature_(1),
+    massEnhancement_(0),
+    material_(material)
+{
+  if (!fileId.is_open()) throw ATC_Error("cannot open material file");
+  vector<string> line;
+  while(fileId.good()) {
+    command_line(fileId, line);
+    if (line.size() == 0) continue;
+    if (line[0] == "end") break;
+    else if (line[0] == "debeye_temperature") {
+      debeyeTemperature_ = str2dbl(line[1]);
+      parameters["debeye_temperature"] = debeyeTemperature_;
+    }
+    else if (line[0] == "mass_enhancement") {
+      massEnhancement_ = str2dbl(line[1]);
+      parameters["mass_enhancement"] = massEnhancement_;
+    }
+    else {
+      throw ATC_Error( "unrecognized material function "+line[0]);
+    }
+  }
+  // coupling coefficient, eqn. 15 of Hertel 2002
+  double kb = LammpsInterface::instance()->kBoltzmann();
+  double hbar = LammpsInterface::instance()->hbar();
+  double PI = 3.141592653589793238; 
+  exchangeCoef_ = 144.*1.0369*kb/(PI*hbar);
+  exchangeCoef_ *= massEnhancement_/pow(debeyeTemperature_,2);
+}
+
+bool ElectronPhononExchangeHertel::electron_phonon_exchange(const FIELD_MATS &fields,
+                                                            DENS_MAT &flux)
+{
+  FIELD_MATS::const_iterator tField = fields.find(TEMPERATURE);
+  FIELD_MATS::const_iterator etField = fields.find(ELECTRON_TEMPERATURE);
+  const DENS_MAT & T  = tField->second;
+  const DENS_MAT & Te = etField->second;
+
+  // flux = g C_e (T_e - T_p)^5 / T_e
+  flux = (Te - T).pow(5);
+  flux /= Te;
+  flux *= exchangeCoef_;
+  material_->electron_heat_capacity(fields,capacityWorkspace_);
+  flux*= capacityWorkspace_;
+  return true;
+}
+
+}
+