相关论文: Microstructural and compositional design principle…
The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…
As inelastic structures are ubiquitous in many engineering fields, a central task in computational mechanics is to develop accurate, robust and efficient tools for their analysis. Motivated by the poor performances exhibited by standard…
We theoretically explore the crystal structures of K$_x$picene, for which a new aromatic superconductivity has recently been discovered for $x=3$, by systematically performing first-principles full structural optimization covering the…
The microstructure of Ti-6Al-4V has a decisive impact on its mechanical performance; however, controlling phase composition during Laser Powder Bed Fusion (LPBF) remains difficult because of the inherent localized and cyclic thermal…
It is important to accurately model materials' properties at lower length scales (micro-level) while translating the effects to the components and/or system level (macro-level) can significantly reduce the amount of experimentation required…
The spectral representation separates the contributions of geometrical arrangement (topology) and intrinsic constituent properties in a composite. The aim of paper is to present a numerical algorithm based on the Monte Carlo integration and…
Finding the true magnetic structure at given external conditions is crucial for describing magnetic materials and predicting their properties. This is especially important for high-throughput screening of potentially good magnets that…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Predicting the structural response of advanced multiphase alloys and understanding the underlying microscopic mechanisms that are responsible for it are two critically important roles modeling plays in alloy development. An alloys…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
(Ba,Ca)TiO$_3$ and Ba(Ti,Zr)O$_3$ solid solutions are the building blocks of lead-free piezoelectric materials that attract a renewed interest. We investigate the properties of these systems by means of first-principles calculations, with a…
Recent results of Kahle and Miller give a method of constructing primary decompositions of binomial ideals by first constructing "mesoprimary decompositions" determined by their underlying monoid congruences. Monoid congruences (and…
We consider a linearly elastic composite medium, which consists of a homogeneous matrix containing a statistically homogeneous set of multimodal spherical inclusions modeling the morphology of heterogeneous solid propellants (HSP).…
Progress in functional materials discovery has been accelerated by advances in high throughput materials synthesis and by the development of high-throughput computation. However, a complementary robust and high throughput structural…
This letter predicts unprecedented order-to-disorder transition behaviors in multicomponent MXenes using an integrated and improved first-principles Monte Carlo (MC) framework. The improvements include (i) structural relaxation and (ii)…
A probabilistic approach to phase-field brittle and ductile fracture with random material and geometric properties is proposed within this work. In the macroscopic failure mechanics, materials properties and exactness of spatial quantities…
A faithful description of chemical processes requires exploring extended regions of the molecular potential energy surface (PES), which remains challenging for strongly correlated systems. Transferable deep-learning variational Monte Carlo…
An approximate but straight forward projection method to molecular many alpha-particle states is proposed and the overlap to the shell model space is determined. The resulting space is in accordance with the shell model, but still contains…
The issues related to the structure refinement of Pb(ZrxTi1-x)O3 (PZT) solid solutions are discussed. Particular attention is paid on the modelling of the co-existing phases in the vicinity of the morphotropic phase boundary (MPB), where…
The electronic properties as well as the structural characteristics and their pressure dependence of the semi-metallic $B10$-structured compound $\mathrm{InBi}$ were investigated. It is found that the structural values of $\mathrm{InBi}$…