相关论文: First-principles high-throughput screening of shap…
In this paper, we use the first-principles calculations based on the density functional theory to investigate structural, electronic and magnetic properties of Fe$_{2}$YSn with (Y = Mn, Ti and V). The generalized gradient approximation…
The ability to create complex geometries with tailored material properties has brought interest in using additive manufacturing (AM) techniques in various industrial applications. However, the complex relationship between AM process…
Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…
We predict the existence of a new ferromagnetic shape memory alloy Ga_2MnNi using density functional theory. The martensitic start temperature (T_M) is found to be approximately proportional to the stabilization energy of the martensitic…
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…
The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare…
Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to calculate the maximum possible coercive field and expected…
A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is $\rm Ti_{1- \mathit x}\square_{\mathit x}X_{4\mathit x}O_{2- 4\mathit x}$ (X$^-$ = F$^-$ or OH$^-$). To…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
Identifying single phase, high-entropy systems has been a prominent research focus of materials engineering over the past decade. The considerable effort in computational modeling and experimental verification has yielded several methods…
First-principles calculations have become a powerful tool to exclude the Edisonian approach in search of novel 2d materials. However, no universal first-principles criteria to examine the realizability of hypothetical 2d materials have been…
To study martensitic phase transformation we use a micromechanical model based on statistical mechanics. Employing lattice Monte-Carlo simulations and realistic material properties for shape-memory alloys (SMA), we investigate the combined…
The martensitic transformation in new-type all-d-metal Heusler alloys Pd2MnTi and Pt2MnTi have been investigated based on first-principles investigations. The calculated results indicate that the martenstic transformation have great…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
The magnetic correlations in the austenite phase and the consequent martensitic transition in inverse magnetocaloric alloys, Ni$_{2}$Mn$_{1+x}$Sn$_{1-x}$, have been a matter of debate for decades. We conclusively establish using {\it ab…
Fundamental differences between materials originate from the unique nature of their constituent chemical elements. Before specific differences emerge according to the precise ratios of elements in a given crystal structure, a material can…
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global minimum is challenging, and heuristic methods are not always…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations are a formidable challenge for first-principles methods. Here, we use density…
The atomistic modeling of amorphous materials requires structure sizes and sampling statistics that are challenging to achieve with first-principles methods. Here, we propose a methodology to speed up the sampling of amorphous and…