The MOLDY short-range molecular dynamics package

We describe a parallelised version of the MOLDY molecular dynamics program. This Fortran code is aimed at systems which may be described by short-range potentials and specifically those which may be addressed with the embedded atom method. This includes a wide range of transition metals and alloys. MOLDY provides a range of options in terms of the molecular dynamics ensemble used and the boundary conditions which may be applied. A number of standard potentials are provided, and the modular structure of the code allows new potentials to be added easily. The code is parallelised using OpenMP and can therefore be run on shared memory systems, including modern multicore processors. Particular attention is paid to the updates required in the main force loop, where synchronisation is often required in OpenMP implementations of molecular dynamics. We examine the performance of the parallel code in detail and give some examples of applications to realistic problems, including the dynamic compression of copper and carbon migration in an iron-carbon alloy

Two-band second moment model and an interatomic potential for caesium

A semi-empirical formalism is presented for deriving interatomic potentials for materials such as caesium or cerium which exhibit volume collapse phase transitions. It is based on the Finnis-Sinclair second moment tight binding approach, but incorporates two independent bands on each atom. The potential is cast in a form suitable for large-scale molecular dynamics, the computational cost being the evaluation of short ranged pair potentials. Parameters for a model potential for caesium are derived and tested

Efficacious calculation of Raman spectra in high pressure hydrogen

We present and evaluate an efficient method for simulating Raman spectra from molecular dynamics (MD) calculations {\it without} defining normal modes. We apply the method to high pressure hydrogen in the high-temperature "Phase IV": a plastic crystal in which the conventional picture of fixed phonon eigenmodes breaks down. Projecting trajectories onto in-phase molecular stretches is shown to be many orders of magnitude faster than polarisability calculations, allowing statistical averaging at high-temperature. The simulations are extended into metastable regimes and identify several regimes associated with symmetry-breaking on different timescales, which are shown to exhibit features in the Raman spectra at the current experimental limit of resolvability. In this paper we have concentrated on the methodology, a fuller description of the structure of Phase IV hydrogen is given in a previous paperComment: EHPRG conference 2013, High Pressure Research: Volume 34, Issue 2, 201

First-principles thermodynamics of transition metals and alloys: W, NiAl, PdTi

We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory for anisotropic crystal structures and test the approximation that the anisotropic effects of thermal expansion are equivalent to negative pressure - this simplifies the calculation enormously for complex structures. Throughout, we find excellent agreement with experimental results.Comment: 11 pages 9 fig

First-principles study of the structural energetics of PdTi and PtTi

The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both materials, the experimentally reported orthorhombic $B19$ phase will undergo a low-temperature phase transition to a monoclinic $B19'$ ground state. Within a soft-mode framework, we relate the $B19$ structure to the cubic $B2$ structure, observed at high temperature, and the $B19'$ structure to $B19$ via phonon modes strongly coupled to strain. In contrast to NiTi, the $B19$ structure is extremely close to hcp. We draw on the analogy to the bcc-hcp transition to suggest likely transition mechanisms in the present case.Comment: 8 pages 5 figure

quasiharmonic equations of state for dynamically-stabilized soft-mode materials

We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical physics, we apply the quasiharmonic methodology to solid periclase. We predict the existence of a B1--B2 phase transition at high pressures and temperatures

Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum

This manuscript explores the apparent discrepancy between experimental data and theoretical calculations of the lattice resistance of bcc tantalum. We present the first results for the temperature dependence of the Peierls stress in this system and the first ab initio calculation of the zero-temperature Peierls stress to employ periodic boundary conditions, which are those best suited to the study of metallic systems at the electron-structure level. Our ab initio value for the Peierls stress is over five times larger than current extrapolations of experimental lattice resistance to zero-temperature. Although we do find that the common techniques for such extrapolation indeed tend to underestimate the zero-temperature limit, the amount of the underestimation which we observe is only 10-20%, leaving open the possibility that mechanisms other than the simple Peierls stress are important in controlling the process of low temperature slip.Comment: 12 pages and 9 figure

Mechanism for radiation damage resistance in yttrium oxide dispersion strengthened steels

ODS steels based on yttrium oxide have been suggested as potential fusion reactor wall materials due to their observed radiation resistance properties. Presumably this radiation resistance can be related to the interaction of the particle with vacancies,self-interstitial atoms (SIAs) and other radiation damage debris. Density functional theory has been used to investigate this at the atomic scale. Four distinct interfaces, some based on HRTEM observations, between iron and yttrium oxide were investigated. It is been shown that the Y$_2$O$_3$-Fe interface acts as a strong trap with long-range attraction for both interstitial and vacancy defects, allowing recombination without altering the interface structure. The catalytic elimination of defects without change to the microstructure explains the improved behaviour of ODS steels with respect to radiation creep and swelling