相关论文: Ab-initio simulation and experimental validation o…
Metals which can form intermetallic compounds by an exothermic reaction constitute a class of reactive materials with multiple applications. Ni-Al laminates of thin alternating layers are being considered as model nanometric metallic…
Titanium alloys are promising candidates for orthopedic implants due to their mechanical resilience and biocompatibility. Current titanium alloys in orthopedic implants still suffer from low wear and corrosion resistance. Here, we present a…
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The…
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…
Aiming at increasing the yield strength of transformation and twinning induced plasticity (TRIP and TWIP) titanium alloys, a dual-phase $\alpha$/$\beta$ alloy is designed and studied. The composition Ti 7Cr 1.5Sn (wt.%) is proposed, based…
We present a machine-learning guided approach to predict saturation magnetization (MS) and coercivity (HC) in Fe-rich soft magnetic alloys, particularly Fe-Si-B systems. ML models trained on experimental data reveals that increasing Si and…
Empirical tight binding(ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations…
The elastic properties of $Cu-Al-Mn$ alloys with compositions along the $Cu_3Al \to Cu_2AlMn$ line and $bcc$-based structures, are studied by means of first-principles calculations. From the calculated elastic constants, the Zener's…
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique,…
The Li-Sn binary system has been the focus of extensive research because it features Li-rich alloys with potential applications as battery anodes. Our present re-examination of the binary system with a combination of machine learning and ab…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Bio-inspired materials are commonly used in the development of functional devices. The fabrication of artificial cilia mimicking the biological functions has emerged as a promising strategy for fluid manipulation in miniaturized systems. In…
In this paper, the effects of Al, Nb main elements, Fe, Mo, W, Co, B, Si and their contents on the fluidity of Ti-22Al-25Nb alloy were investigated. The composition that was beneficial to improve the fluidity was screened through the…
Warm forming processes have been successfully applied at laboratory level to overcome some important drawbacks of the Al-Mg alloys, such as poor formability and large springback. However, the numerical simulation of these processes requires…
Accelerated discovery in materials science demands autonomous systems capable of dynamically formulating and solving design problems. In this work, we introduce a novel framework that leverages Bayesian optimization over a problem…
Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…
We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…
Due to the compound forming tendency, some of the liquid metal alloys show anomalous behavior in their physical and chemical properties. Near the compound forming concentration, their electrical resistivity is beyond the metallic values and…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…