[Pw_forum] (no subject)

[Layla Martin-Samos]

Hi Anik, firts you have to equilibrate a liquid at a temperature high
enough (this depends on the fusion temp of your system, take 30% more). For
this you can use pwscf, with calculation_kind = "md", and set the time step
dt, the number of md steps nsteps, ion_dynamics (I usually use verlet), the
thermostat ion_temperature (usually a use rescaling), set the temperature
of equilibration tempw (for SiO2 I use 2000K) tolp (which is the tolerance
for temperature variation, usually I set 100K for high temperature
equilibration) . Then you can use the input variables of namelist IONS to
anneal since 300K or 0K. Refer to pwscf input parameters (
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html ) for
more details.

cheers

Layla

cheers

Layla


2013/10/14 Anik Shrivastava <anikshrivastava05 at gmail.com>

> Dear all
> can any one tell how can i anneal and quench a binary or ternary
> system e.g. Fe80B20 or Fe71B10Si19, i am asking about bulk metallic
> glass to get structural change information.
>
>
> Anik shrivastava
> Senior Research Fellow
> Naval Materials Research Lab,DRDO
> Mumbai-400085
> India
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