Structurally driven asymmetric miscibility in the phase diagram of W-Ti.

  title={Structurally driven asymmetric miscibility in the phase diagram of W-Ti.},
  author={Mattias AAngqvist and J. Rahm and L. Gharaee and P. Erhart},
  journal={arXiv: Materials Science},
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess experimentally. Computational modeling plays an increasingly important role in this regard but has been largely focused on systems with matching lattice structures and/or stable boundary phases. Here, using a combination of density functional theory calculations, alloy cluster expansions, free energy integration, and Monte Carlo simulations, we… Expand

Figures from this paper

Crystallography, thermodynamics and phase transitions in refractory binary alloys
Abstract We investigate phase stability in all binary alloys comprised of elements from groups 4 (Ti, Zr, Hf), 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. First-principles calculations ofExpand
First principles study of tungsten-based alloys: From defect thermodynamics to phase diagrams
Nuclear fusion is a very attractive option for energy production as it is clean, safe and efficient. The major obstacle in construction of fusion power plants is the development of materials that canExpand
Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures
Transition metal carbide is a class of materials characterized by high hardness, high melting points, and low chemical reactivity. It is widely used in industrial applications involving exposure toExpand
Annealing induced shrinkage-fill effect of tungsten‑potassium alloys with trace titanium doping
Abstract The shrinkages presented in sintering process of tungsten alloys are extremely detrimental to their practical applications in fusion reactors. Positively in this work, we effectively reducedExpand
Performance and wear mechanisms of uncoated cemented carbide cutting tools in Ti6Al4V machining
Abstract The primary tool material when machining Ti6Al4V titanium alloy is uncoated straight cemented carbide. This study examines the performance of these materials during high-speed finishExpand
Phase stability of Au-Li binary systems studied using neural network potential
The miscibility of Au and Li exhibits a potential application as an adhesion layer and electrode material in secondary batteries. Here, to explore alloying properties, we constructed a neural networkExpand


From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys
Abstract We have computed formation energies for all technologically relevant transition metal solutes in the α , β , and ω phases of Ti, employing ab initio simulations. We analyze and explain theirExpand
Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, asExpand
Phase diagram of an empirical potential: The case of Fe-Cu
Molecular dynamics simulations are used to calculate the Gibbs free energy in the entire compositional range of Fe-Cu alloys described with a set of embedded atom potentials available in theExpand
Low-temperature criticality of martensitic transformations of Cu nanoprecipitates in α-Fe.
This unusual size-temperature phase diagram of Cu nanoprecipitates in α-Fe results from the entropy generated by the soft modes of the bcc-Cu phase, which are stabilized through confinement by the α- Fe lattice. Expand
Phase diagram and lattice instability in tungsten-rhenium alloys
Abstract Tungsten has been suggested as a material in applications where it is irradiated by neutrons and undergoes transmutation to rhenium. Pure W has the bcc lattice structure. According to theExpand
Thermodynamic modeling of ordered phases in the NiAl system
The thermodynamic properties of the ordering in the L12, D513 and B2 phases existing in the AlNi system were described using the sub-lattice model. For the B2 phase, aluminium and nickel areExpand
An embedded-atom potential for the Cu–Ag system
A new embedded-atom method (EAM) potential has been constructed for Ag by fitting to experimental and first-principles data. The potential accurately reproduces the lattice parameter, cohesiveExpand
Calculation of excess free energies of precipitates via direct thermodynamic integration across phase boundaries
We describe a technique for constraining macroscopic fluctuations in thermodynamic variables well-suited for Monte Carlo (MC) simulations of multiphase equilibria. In particular for multicomponentExpand
Thermodynamic and mechanical properties of copper precipitates in alpha-iron from atomistic simulations
Precipitate hardening is commonly used in materials science to control strength by acting on the number density, size distribution, and shape of solute precipitates in the hardened matrix. The Fe-CuExpand
Phase stability, point defects, and elastic properties of W-V and W-Ta alloys
The structure and phase stability of binary tungsten-vanadium and tungsten-tantalum alloys are investigated over a broad range of alloy compositions using ab initio and cluster expansion methods. TheExpand