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The effect of high pressure on structural and electronic properties of the novel superconductor \MB has been calculated using the full-potential linearized augmented-plane-wave method. Despite the layered crystal structure of \MB nearly…
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
We find that the heat capacity of a strongly correlated metal presents striking changes with respect to Landau Fermi liquid theory. In contrast with normal metals, where the electronic specific heat is linear at low temperature (with a T^3…
Magnetic, specific heat, and structural properties of the equiatomic Cantor alloy system are reported for temperatures between 5 kelvin and 300 kelvin, and up to fields of 70 kilo-oersted. Magnetization measurements performed on as-cast,…
We present mechanical measurements performed at low temperatures on cantilever-based microelectro-mechanicalstructures(MEMS) coated with a metallic layer. Two very different coatings are presented in order to illustrate the capabilities of…
ANN (Artificial Neural Networks) modeling methodology was adopted for predicting mechanical properties of aluminum cast composite materials. For this purpose aluminum alloy were developed using conventional foundry method. The composite…
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the relevant finite-temperature mechanisms, and second, a dense…
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive…
We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive…
A hybrid quantum-classical method for learning Boltzmann machines (BM) for a generative and discriminative task is presented. Boltzmann machines are undirected graphs with a network of visible and hidden nodes where the former is used as…
Fracture toughness ($K_\mathrm{Ic}$) and fracture strength ($\sigma_\mathrm{f}$) are key criteria in the selection and design of reliable ceramics. However, their experimental characterization remains challenging -- especially for ceramic…
High-entropy alloys (HEAs) exhibit exceptional properties arising from a combination of thermodynamic, kinetic and structural factors and have found applications in numerous fields such as aerospace, energy, chemical industries, hydrogen…
A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a diverse dataset encompassing solid, liquid, and interfacial…
Materials with thermal-invariant elastic properties of materials are of interest for resonant device frequency and dimensional stability of precision devices. Here, we demonstrate that the temperature coefficient of elasticity (TCE) of…
Amorphous silicon nitride (a-SiN) is a material which has found wide application due to its excellent mechanical and electrical properties. Despite the significant effort devoted in understanding how the microscopic structure influences the…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
In this work we aim to study the effect of temperature on the mechanical properties of a solid. For this, we have introduced a new first-principles based methodology to obtain the thermal variation of the elastic constants of NiTiSn, a…
Foundational machine-learned interatomic potentials have emerged as powerful tools for atomistic simulations, promising near first-principles accuracy across diverse chemical spaces at a fraction of the cost of quantum-mechanical…
Using the density functional theory (DFT) formulated within the framework of the plane-wave basis projector augmented wave (PAW) method, the temperature-dependent elastic properties of MgRE (RE=Y, Dy, Pr, Sc, Tb) intermetallics with B2-type…