scholarly journals First-principles computational study of defect clustering in solid solutions ofThO2with trivalent oxides

2010 ◽  
Vol 82 (17) ◽  
Author(s):  
Vitaly Alexandrov ◽  
Niels Grønbech-Jensen ◽  
Alexandra Navrotsky ◽  
Mark Asta
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
Computational Study

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

scholarly journals A Ternary Map of Ni–Mn–Ga Heusler Alloys from Ab Initio Calculations

Metals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 973
Author(s):  
Yulia Sokolovskaya ◽  
Olga Miroshkina ◽  
Danil Baigutlin ◽  
Vladimir Sokolovskiy ◽  
Mikhail Zagrebin ◽  
...  
Keyword(s):  
First Principles ◽  
Predictive Power ◽  
Computational Study ◽  
Heusler Alloys ◽  
Functional Materials ◽  
Ternary Diagram ◽  
Compositional Stability ◽  
Theoretical Predictions ◽  
Simultaneous Stability ◽  
Tetragonal Martensite

In the search for new magnetic functional materials, non-stoichiometric compounds remain a relatively unexplored territory. While experimentalists create new compositions looking for improved functional properties, their work is not guided by systematic theoretical predictions. Being designed for perfect periodic crystals, the majority of first-principles approaches struggle with the concept of a non-stoichiometric system. In this work, we attempt a systematic computational study of magnetic and structural properties of Ni–Mn–Ga, mapped onto ternary composition diagrams. Compositional stability was examined using the convex hull analysis. We show that the cubic austenite has its stability region close to the stoichiometric Ni2MnGa, in agreement with experimental data, while the tetragonal martensite spreads its stability over a wider range of Mn and Ni contents. The unstable compositions in both austenite and martensite states are located in the Ga-rich corner of the ternary diagram. We note that simultaneous stability of the austenite and martensite should be considered for potentially stable compounds suitable for synthesis. The majority of compounds are predicted to be ferrimagnetically ordered in both austenitic and martensitic states. The methodology used in this work is computationally tractable, yet it delivers some predictive power. For experimentalists who plan to synthesize stable Ni–Mn–Ga compounds with ferromagnetic order, we narrow the target compositional range substantially.

Factors Favoring Ferroelectricity in Hafnia: A First-Principles Computational Study

2017 ◽  
Vol 121 (8) ◽  
pp. 4139-4145 ◽  
Author(s):  
Rohit Batra ◽  
Tran Doan Huan ◽  
Jacob L. Jones ◽  
George Rossetti ◽  
Rampi Ramprasad
Keyword(s):  
First Principles ◽  
Computational Study

Formation of solid solutions of gallium in Fe–Cr and Fe–Co alloys: Mössbauer studies and first-principles calculations

2014 ◽  
Vol 614 ◽  
pp. 297-304 ◽  
Author(s):  
V.V. Serikov ◽  
N.M. Kleinerman ◽  
A.V. Vershinin ◽  
N.V. Mushnikov ◽  
A.V. Protasov ◽  
...  
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
First Principles Calculations ◽  
Mössbauer Studies ◽  
Co Alloys
Sign in / Sign up

Export Citation Format

Share Document