Facilities and capabilities

MERLIN - Materials Energy Research Lab in Nuclear

Within MERLIN, we have a set of manufacturing and analysis hardware that will enable agile research into nuclear materials used and proposed to be used within the nuclear industry.

The manufacturing laboratory is equipped with vacuum and controlled atmosphere furnaces capable of reaching the temperatures above 2200˚C. To compliment the furnaces, we have furnished the laboratory with an inert atmosphere glove box, enabling oxygen sensitive materials to be milled and pressed into pellets as well as provision of a wet-chemistry area.

The analysis laboratory is equipped with optical microscopy capability, X-ray diffraction apparatus, Raman spectroscopy and a Hitachi TM4000Plus desktop microscope with energy dispersive X-ray spectroscopy.

MERLIN is also equipped with sample preparation apparatus to enable cutting, polishing and mounting of samples produced in the manufacture laboratory to be analysed with the techniques available to us here and with our collaborators.

Software

Within the Nuclear Futures Institute we have access to the following software packages:

• ALAMODE
  ALAMODE is an open source software package that allows users to analyse lattice anharmonicity and the lattice thermal conductivity of solids. ALAMODE is an interface to VASP, Quantum-ESPRESSO, xTAPP, and LAMMPS codes, it is mainly written in C++.
• ATAT
  ATAT is a generic name that refers to a collection of alloy theory tools developed by Axel van de Walle, in collaboration with various research groups.
  The ATAT package includes the MIT Ab-initio Phase Stability code, the Eazy Monte Carlo Code and the Constituent Strain Expression.
• COMSOL
  COMSOL Multiphysics is a powerful finite element analysis software package. Uses of COMSOL include domains such as electrostatics, semiconductors, electromagnetics, heat transfer, liquid flow, mechanics, acoustics and many more.
• GULP
  GULP is a program for performing a variety of types of simulation on materials using boundary conditions of 0-D (molecules and clusters), 1-D (polymers), 2-D (surfaces, slabs and grain boundaries), or 3-D (periodic solids). The focus of the code is on analytical solutions, through the use of lattice dynamics, where possible, rather than on molecular dynamics.
• Geant
  Geant4 is a toolkit for the simulation of the passage of particles through matter. Its areas of application include high energy, nuclear and accelerator physics, as well as studies in medical and space science.
  LAMMPS
• LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS is a classical molecular dynamics simulation code with a focus on materials modelling. It was designed to run efficiently on parallel computers.
  LAMMPS is a classical molecular dynamics (MD) code that models ensembles of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, solid-state (metals, ceramics, oxides), granular, coarse-grained, or macroscopic systems using a variety of interatomic potentials (force fields) and boundary conditions. It can model 2d or 3d systems with only a few particles up to millions or billions.
• Phonopy
  Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels. Phonopy allows the user to calculate phonon band structure, phonon DOS (density of state) and partial-DOS, thermal properties, group velocity, thermal ellipsoids and more.
• Quantum ESPRESSO
  Quantum ESPRESSO allows for the calculation of electronic-structure properties within Density-Functional Theory (DFT), using a Plane-Wave basis set and pseudopotentials. It is a suite for first-principles electronic-structure calculations and materials modelling.
• SERPENT
  SERPENT is a continuous-energy multi-purpose three-dimensional Monte Carlo particle transport code. Monte Carlo methods are a broad class of algorithms that rely on repeated random sampling to obtain a numerical result. SERPENT generates draws from a probability distribution.
  SERPENT is used in a wide range of applications from the group constant generation to coupled multi-physics applications, fusion neutronics and radiation shielding. In addition to the original neutron transport capabilities, SERPENT is also able to perform photon transport.
• Spglib
  Spglib is a library for finding and handling crystal symmetries written in C. There are the python, fortran, rust, and ruby interfaces.
  The main uses of Spglib are finding symmetry operations, identifying space-group type, Wyckoff positions, finding a primitive cell and searching for irreducible k-points.
• TRANSURANUS
  TRANSURANUS is a software package that allows the user to carry out thermal and mechanical analysis of fuel rods in nuclear reactors. The TRANSURANUS code consists of a clearly defined mechanical-mathematical framework into which physical models can easily be incorporated. The code has a comprehensive material data bank for oxide, mixed oxide, carbide and nitride fuels, Zircaloy and steel claddings and different coolants.
• VASP
  The Vienna Ab initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set.
  VASP's calculation method is density functional theory, but allows the use of post-DFT corrections such as a B3LYP hybrid functional.
  VASP is currently used by more than 1400 research groups in academia and industry worldwide.

Please also see:  MERLIN