AmorphousLayer

class AmorphousLayer(material_specifications, length, melt_temperature=None, melt_time=None, quench_temperature=None, quench_rate=None, time_step=None)

Class to represent an amorphous layer material in MultilayerBuilder.

The amorphous layer is generated using a melt-quench MD procedure. First the system is melted and equilibrated at a high temperature. Then it is quenched from the melt_temperature to the quench_temperature at a rate of quench_rate. Then the system is quenched to zero Kelvin using a geometry optimization.

Parameters:
  • material_specifications (MaterialSpecifications.) – A descriptor of a bulk material, plus the information needed to perform the calculations.
  • length (PhysicalQuantity of type length) – The target length (thickness) of the layer. A length of zero will generate the smallest possible layer.
  • melt_temperature (PhysicalQuantity of type temperature) – The temperature used during the melt.
    Default: 5000*Kelvin
  • melt_time (PhysicalQuantity of type time) – The length of the melt MD simulation.
    Default: 40*picosecond
  • quench_temperature (PhysicalQuantity of type temperature) – The target temperature during the quenching MD simulation.
    Default: 600*Kelvin
  • quench_rate (PhysicalQuantity of type temperature per time) – The rate of temperature change during the quenching. This rate will be used to calculate the length of the quenching MD simulation.
    Default: 80*Kelvin/picosecond
  • time_step (PhysicalQuantity of type time) – The MD time step.
length()
Returns:The target length (thickness) of the layer.
Return type:PhysicalQuantity of type length
materialSpecifications()
Returns:The descriptor of a bulk material, plus the information needed to perform the calculations.
Return type:MaterialSpecifications
meltTemperature()
Returns:The temperature used during melting.
Return type:PhysicalQuantity of type temperature
meltTime()
Returns:The length of the melting MD simulation.
Return type:PhysicalQuantity of type time
quenchRate()
Returns:The rate of temperature change during the quenching.
Return type:PhysicalQuantity of type temperature per time
quenchTemperature()
Returns:The target temperature during the quenching MD simulation.
Return type:PhysicalQuantity of type temperature
timeStep()
Returns:The MD time step.
Return type:PhysicalQuantity of type time