Dear Colleagues,
I have calculated the thermal properties of my crystal using CASTEP of MS8.0 and have obtained the temperature dependency (in the range 0 to 300K) of heat capacity being changed in the range 0 to 240 cal/cell.K. The unit cell contains 104 atoms with the total molecular weight of 1420 atomic mass units. I would like to convert this value of heat capacity to SI units (J/kg/K). If I use the relation 1 atomic mass unit = 1.66053904×10-27 kg, I obtain unrealistic value for heat capacity: 240 cal/cell.K = 605×1027 J/kg/K. What is a reason of this unrealistic value of heat capacity obtained? I would be thankful for yours help.
Bohdan
I have calculated the thermal properties of my crystal using CASTEP of MS8.0 and have obtained the temperature dependency (in the range 0 to 300K) of heat capacity being changed in the range 0 to 240 cal/cell.K. The unit cell contains 104 atoms with the total molecular weight of 1420 atomic mass units. I would like to convert this value of heat capacity to SI units (J/kg/K). If I use the relation 1 atomic mass unit = 1.66053904×10-27 kg, I obtain unrealistic value for heat capacity: 240 cal/cell.K = 605×1027 J/kg/K. What is a reason of this unrealistic value of heat capacity obtained? I would be thankful for yours help.
Bohdan
