Computational File Repository: Recent submissions
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Thermodynamic assessment of the AlNi system
The sublattice model is used to describe the thermodynamic behaviour of the ordered phases existing in the AlNi system. The model parameters are derived from an optimisation procedure using all available experimental ... 
Evaluation and comparison of classical interatomic potentials through a userfriendly interactive webinterface
Classical empirical potentials/forcefields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of ... 
Strain effects on oxygen migration in perovskites: La[Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Ga]O3
(20160614)Fast oxygen transport materials are necessary for a range of technologies, including efficient and costeffective solid oxide fuel cells, gas separation membranes, oxygen sensors, chemical looping devices, and memristors. ... 
Al Melting Point Calculation Using SLUSCHI
We provide an example of melting temperature calculations using SLUSCHI (Solid and Liquid in UltraSmall Coexistence with Hovering Interfaces). 
Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
(20160420)Density functional theory calculates the effects of substitutional Al, B, Cu, Mn, Si solutes, and octahedral interstitial C and N solutes on the lattice parameter and elastic stiffness coefficients of bcc Fe at 0 K. We ... 
Antiphase boundary energy of Ni3Al with Ti impurities from Monte Carlo simulations
(20160407){111}<110> antiphase boundary (APB) energy of Ni3Al with varying Ti impurity concentration (x=0.1, 1, 10%) and temperature (T=400, 600, 800, 1000, 1200, 1400, 1600 K) are obtained from cluster expansion and Monte Carlo ... 
TiX (X=Al, V, Nb, Ta, Mo, Zr, and Sn) impurity diffusion coefficients from firstprinciples calculations
Knowledge of diffusivity is fundamental to our understanding of diffusion mechanism and design of materials. Despite various elements dissolved in industrial Ti alloys to improve their performance, diffusion coefficients ... 
AlMg COST 507 Thermochemical database for light metal alloys
(199807)Bearing in mind the alloy categories defined by industrial partners at the beginning of the Action, a matrix was drawn up to define the binary systems forming the building blocks for the evaluation of higherorder systems. ... 
MoS2MoTe2
A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1X)$\cdot$MoS$_{2}$(X)$\cdot$MoTe$_{2}$. Surprisingly, the predicted phase diagram has at least ... 
NaClKCl
First principles phase diagram calculations were performed for the system NaClKCl. Planewave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with ... 
AlCu Symmetric/Asymmetric Tilt Grain Boundary Dataset
Symmetric and asymmetric tilt grain boundaries in Cu and Al were generated using molecular statics energy minimization in LAMMPS with inplane grain boundary translations and an atom deletion criterion. The following ... 
Interaction Between Oxygen Interstitials and Deformation Twins in alphaTitanium
These data files provide input/output VASP and LAMMPS data along with spreadsheets containing data used to produce graphs in our abovereference article. The article abstract is: Twinning is an important deformation mechanism ... 
Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization
(20141208)The Materials Genome Initiative seeks to significantly decrease the cost and time of development of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While ... 
CaCO3MgCO3 and CdCO3MgCO3
(20141120)Planewave pseudopotential calculations of supercell total energies were used as bases for firstprinciples calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ... 
First principles phase diagram calculations for the wurtzitestructure systems AlNGaN, GaNInN, and AlNInN
(20141120)First principles phase diagram calculations were performed for the wurtzitestructure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational ... 
A thermodynamic assessment of the NiAlB system
(20141120)The thermodynamics of the NiAlB system are assessed based on available literature data. Both the NiB and AlB systems were revised to treat B as an interstitial element in a facecentered cubic structure, rather than ... 
TiO_X
(20140929)First principles based phase diagram calculations were performed for the hexagonal closest packed octahedralinterstitial solid solution system aTiOX, or aTi½ 1 XOX ([ ]¼Vacancy; 0rXr1=2), by the cluster expansion (CE) ... 
Sensitivity of gold nano conductors to voids, substitutions and electric field: ab initio results
(20140926)Gold nanowires are good candidates for nanoelectronics devices. A previous study has shown that the beryllium terminated BeO (0001) surface may be a useful platform for supporting nano gold conductors, since it preserves ... 
Elemental vacancy diffusion for fcc and hcp structures  spreadsheets for plots
(20140918)See entry at http://hdl.handle.net/11256/76 for Angsten T et al (2014) Elemental vacancy diffusion database from highthroughput firstprinciples calculations for fcc and hcp structures. New J. Phys. 16 015018 http: ... 
Ta Melting Point Calculation by Smallcell Coexistence Method
(20140816)We calculate the melting temperature of Tantalum, by employing the smallsize coexistence solidliquid coexistence method. Two pseudopotentials are employed, namely Ta_v (5d^3 6s^2) and Ta_pv (5p^6 5d^3 6s^2). Results ...