Related papers: Phase transitions in titanium with an analytic bon…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
The phase stability and transformation between hexagonal close-packed (hcp) {\alpha}-phase and body-centered cubic (bcc) \b{eta}-phase in titanium (Ti) alloys are critical to their mechanical properties and manufacturing processes for…
TiO$_2$ and WO$_3$ are two of the most important earth-abundant electronic materials with applications in countless industries. Recently alloys of WO$_3$ and TiO$_2$ have been investigated leading to improvements of key performance…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We formulate a first-principle scheme for structural optimization at finite temperature ($T$) based on the self-consistent phonon (SCP) theory, which accurately takes into account the effect of strong phonon anharmonicity. The…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
Despite the exponential growth in computing resources and the availability of a myriad of different theoretical water models, an accurate, yet computationally efficient molecular level description of mesoscopic grain growth remains a grand…
We realize laser cooling and trapping of titanium (Ti) atoms in a mangeto-optical trap (MOT). While Ti does not possess a transition suitable for laser cooling out of its $\mathrm{3d^24s^2}$ $\mathrm{a^3F}$ ground term, there is such a…
A new parameter set has been derived for FeSi using the Albe-Erhart-type bond order potential (BOP) and the PONTIFIX code for fitting the parameters on a large training set of various polymorphs. Ab initio calculations are also carried out…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
The stability, electronic structure, optical and thermoelectric properties of Te-doped BaTiO3 are investigated by first-principal calculation based on the density functional theory and Boltzmann transport theory implemented in WIEN2K and…
We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt-growth dynamics and fine-scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively…
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…
The design of next generation \beta-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…