相关论文: Clarifying the Ti-V Phase Diagram Using First-Prin…

The existence of the miscibility gap in the Cu-Ni system has been an issue in both computational and experimental discussions for half a century [Chakrabarti et al., Phase diagrams of binary nickel alloys, ASM, 1991]. Here we propose a new…

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…

We compute the phase separation of the immiscible liquid alloy Fe-Cu-Ni. Our computational approach uses a virtual semigrand canonical Widom approach to determine differences in excess chemical potentials between different species. Using an…

The present investigation reports the design and development of an advanced material with a high figure of merit (FoM) for beampipe applications in particle accelerators by bringing synergy between computational and experimental approaches.…

We develop a fast and accurate machine-learned interatomic potential for the Mo-Nb-Ta-V-W quinary system and use it to study segregation and defects in the body-centred cubic refractory high-entropy alloy MoNbTaVW. In the bulk alloy, we…

BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…

We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…

Coherent elastic strain is an important but often neglected contribution to phase-separation thermodynamics in alloy systems where decomposed phases have appreciable lattice mismatch. We develop a thermodynamic framework that incorporates…

Carbon solubility in face-centered cubic Ni-W alloys and the phase diagram of C-Ni-W are investigated by means of first principle calculations and semi-grand canonical Monte Carlo simulations. With density functional theory (DFT) total…

In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…

We explored quinary body-centered cubic (bcc) high-entropy alloy (HEA) superconductors with valence electron concentrations (VECs) ranging from 4.6 to 5.0, a domain that has received limited attention in prior research. Our search has led…

We performed resonant microwave measurements on superconducting titanium (Ti) down to temperatures of 40~mK, well below its critical temperature $T_\mathrm{c} \approx 0.5$~K. Our wide frequency range 3.3-40~GHz contains the zero-temperature…

Vanadium in silicon carbide (SiC) is emerging as an important candidate system for quantum technology due to its optical transitions in the telecom wavelength range. However, several key characteristics of this defect family including their…

Mysteries in binary phase diagram are still in existence, e.g., the case in Cu-Ni which is mutual miscible system, the question addressed that "Indirect experimental evidence indicates the presence of a miscibility gap in the fcc phase at a…

There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…

Titanium and its alloys are technologically important materials that display a rich phase behaviour. In order to enable large-scale, realistic modelling of Ti and its alloys on the atomistic scale, Machine Learning Interatomic Potentials…

According to classical Miedema theory, reducing crystals to the order of nanometer sizes might greatly modulate the mixing enthalpy of elements, thus enabling the invention of a lot of new bulk-immiscible alloys. Although numerous alloys…

We have carried out extensive equilibrium molecular dynamics (MD) simulations to study the structure and the interfacial properties in the liquid-vapor (LV) phase coexistence of partially miscible binary Lennard-Jones (LJ) mixtures. By…

We derive an Ising Hamiltonian for kinetic simulations involving interstitial and vacancy defects in binary alloys. Our model, which we term `ABVI', incorporates solute transport by both interstitial defects and vacancies into a…

Transport phenomena are studied for a binary (AB) alloy on a rigid square lattice with nearest-neighbor attraction between unlike particles, assuming a small concentration $c_v$ of vacancies $V$ being present, to which $A(B)$ particles can…