相关论文: Microstructural and compositional design principle…
This study delves into bcc HfNbTaTiZr refractory high entropy alloys, focusing on the $\frac{1}{2}\langle111\rangle$ screw dislocation core structures. While traditional observations in pure elements often revealed compact dislocation…
The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
Refractory multi-principal element alloys (RMPEAs) represent a novel class of alloys characterized by an extensive compositional design space and the potential for exceptional mechanical performance under extreme conditions. While accurate…
Metallurgists have long been accustomed to a trade-off between yield strength and tensile ductility. Extending previously known strain-hardening mechanisms, the emerging multi-principal-element alloys (MPEAs) offer additional help in…
Disordered nanostructures with correlations on the scale of visible wavelengths can show angle-independent structural colors. These materials could replace dyes in some applications because the color is tunable and resists photobleaching.…
In this study, a framework for the multi-objective materials discovery based on Bayesian approaches is developed. The capabilities of the framework are demonstrated on an example case related to the discovery of precipitation strengthened…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
We investigate block designs, under the A- and MV-criteria, when each treatment can have only one or two replications due to resource constraints, as can happen, for example, in early generation varietal trials. While these are commonly…
A computational approach by an implementation of the Principle Component Analysis (PCA) with K-means and Gaussian Mixture (GM) clustering methods from Machine Learning (ML) algorithms to identify structural and dynamical heterogeneities of…
The bulk compositions of small planets ($R_p< 2 \mathrm{R}_\oplus$) are directly linked to their formation histories, making reliable compositional constraints imperative for testing models of planet formation and evolution. Because…
This study explores the role that the microstructure plays in determining the macroscopic static response of porous elastic continua and exposes the occurrence of position-dependent nonlocal effects that are strictly correlated to the…
We describe the first-principles design and subsequent synthesis of a new material with the specific functionalities required for a solid-state-based search for the permanent electric dipole moment of the electron. We show computationally…
Dielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends on a set of parameters such as location…
The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
The structural properties of the simulated $\rm Cu_{\alpha}Zr_{1-\alpha}$ glassy alloys are studied in the wide range of the copper concentration $\alpha$ to clarify the impact of the composition on the number density of the icosahedral…
The aim of this research is to introduce a novel structural design process that allows architects and engineers to extend their typical design space horizon and thereby promoting the idea of creativity in structural design. The theoretical…