相关论文: A Thermochemical Database from High-throughput Fir…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
TiFe intermetallic compound has been extensively studied, owing to its low cost, good volumetric hydrogen density, and easy tailoring of hydrogenation thermodynamics by elemental substitution. All these positive aspects make this material…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
Thermodynamics is fundamental for understanding and synthesizing multi-component materials, while efficient and accurate prediction of it still remain urgent and challenging. As a demonstration of the "Divide and conquer" strategy…
Titanium and its alloys are technologically important materials that display a rich phase behaviour. In order to enable large-scale, realistic modelling of Ti and its alloys on the atomistic scale, Machine Learning Interatomic Potentials…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…
The design of high-entropy alloys (HEA) with desired properties is challenging due to their large compositional space. While various machine learning (ML) models can predict specific HEA solid-solution phases (SS), predicting high-entropy…
High-entropy alloys (HEAs) are a new class of materials constructed from multiple principal elements statistically arranged on simple crystallographic lattices. Due to the large amount of disorder present, they are excellent model systems…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
In this work, we report the results of \emph{ab initio} calculations of thermochemical properties of several compounds in the Fe-Nd, B-Nd and B-Fe-Nd systems. We have performed DFT+U calculations to compute the enthalpy of formation of the…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
Ferrimagnetic semiconductors, integrated with net magnetization, antiferromagnetic coupling and semi-conductivity, have constructed an ideal platform for spintronics. For practical applications, achieving high N$\acute{e}$el temperatures…
Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for improving the performance of compounds and predicting the…
First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…
NiBi3 polycrystals were synthesized via a solid state method. X-ray diffraction analysis shows that the main phase present in the sample corresponds to NiBi3 in a weight fraction of 96.82 % according to the refinement of the crystalline…
In this first paper of a series, we report on the use of quasar spectra obtained with the UVES high resolution spectrograph and available through the ESO VLT archive to build the first sample of sub-DLA systems, absorbers with HI column…
Additively manufactured (AM) aluminum alloys with high strength and thermal stability have broad applications in turbine engines, vacuum pumps, heat exchangers, and many other industrial systems. Employing precipitates with an L1$_2$…
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…