The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.
For the first time, various hydride phases in a zirconium-hydrogen system have been prepared in a high-energy synchrotron X-ray radiation beamline and their transformation behaviour has been studied in situ. First, the formation and dissolution of hydrides in commercially pure zirconium powder were monitored in real time during hydrogenation and dehydrogenation, then whole pattern crystal structure analysis such as Rietveld and Pawley refinements were performed. All commonly reported low-pressure phases presented in the Zr-H phase diagram are obtained from a single experimental arrangement.
We investigate the formation and dissolution of hydrides in commercially pure zirconium powder in-situ using highenergy synchrotron X-ray radiation. Experimental results showed a continuous phase transition between the δ and ε zirconium hydride phases with indication of a second order phase transformation.
Observations of temperature stability of γ-zirconium hydride by high-resolution neutron powder diffraction, Journal of Alloys and Compounds (2015), doi: 10.1016/j.jallcom.2015 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Abstract: The phase evolution in a zirconium-50 deuterium (Zr-50D, at.%) alloy system 17 during thermal cycling has been investigated using in situ high-resolution neutron powder
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