Search for Thermoelectrics with High Figure of Merit in half-Heusler compounds with multinary substitution

In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated using the full potential linearized augmented plane wave method and the thermoelectric transport properties are calculated on the basis of semi-classical Boltzmann transport theory. Our band structure calculations show that Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 has semiconducting behavior with indirect band gap value of 0.98 eV which follow the empirical rule of 18 valence-electron content to bring semiconductivity in half Heusler compounds, indicating that one can have semiconducting behavior in multinary phase of half Heusler compounds if they full fill the 18 VEC rule and this open-up the possibility of designing thermoelectrics with high figure of merit in half Heusler compounds. We show that at high temperature of around 700K Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 has high thermoelectric figure of merit of ZT = 1.05 which is higher than that of TiCoSb (~ 0.95) suggesting that by going from ternary to multinary phase system one can enhance the thermoelectric figure of merit at higher temperatures

Theoretical Investigation on the Effect of multinary Isoelectronic Substitution on TiCoSb based half-Heusler alloys

To understand the effect of isoelectronic substitution on thermoelectric properties of TiCoSb based half - Heusler (HH) alloys, we have systematically studied the transport properties with substitution of Zr at Ti and Bi at Sb sites. The electronic structure of TixZr1-xCoSbxBi1-x (x = 0.25, 0.5, 0.75) and parent TiCoSb are investigated using the full potential linearized augmented plane wave method and the thermoelectric transport properties are calculated on the basis of semiclassical Boltzmann transport theory. The band analysis of the calculated band structures reveal that TixZr1-xCoSbxBi1-x has semiconducting behavior with indirect band gap at x = 0.25, 0.5 concentration and direct band gap behavior at x = 0.75 concentration. The TixZr1-xCoSbxBi1-x (x = 0.25, 0.5, 0.75) compounds show smaller band gap values as compared to the pure TiCoSb. The d electrons of Ti/Zr and Co dominate the electronic transport properties of TixZr1-xCoSbxBi1-x system. All these systems follow the empirical rule of 18 valence-electron content to bring semiconductivity in HH alloys. The isoelectronic substitution in TiCoSb can tune the band structure by shifting the Fermi level. This provides us lot of possibilities to get the desired band gap values for designing thermoelectrics with high efficiency. In this study we have showed that the isoelectronic substitution at both Ti and Sb site of TiCoSb has very small effect for increasing the ZT values and one should go for isoelectronic substitution at any one sites of TiCoSb HH alloys alone to improve ZT

Effect of multinary substitution on electronic and transport properties of TiCoSb based half-Heusler alloys

The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x = 0.5), and the parent compound TiCoSb were investigated using the full potential linearized augmented plane wave method. The thermoelectric transport properties of these alloys are calculated on the basis of semi-classical Boltzmann transport theory. From the band structure calculations we show that the substitution of Zr,Hf in the Ti site and Pb and Te in the Sb site lower the band gap value and also change the indirect band (IB) gap of TiCoSb to the direct band (DB) gap. The calculated band gap of TiCoSb, TixZrx/2CoPbxTex, and TixZrx/2Hfx/2CoPbxTex are 1.04 eV (IB), 0.92 eV (DB), and 0.93 eV (DB), respectively. All these alloys follow the empirical rule of 18 valence-electron content which is essential for bringing semiconductivity in half Heusler alloys. It is shown that the substitution of Hf at the Ti site improve the ZT value (~1.05) at room temperature, whereas there is no significant difference in ZT is found at higher temperature. Based on the calculated thermoelectric transport properties, we conclude that the appropriate concentration of Hf substitution can further improve the thermoelectric performance of TixZrx/2Hfx/2CoPbxTex

Forage Legumes Intercropping and Nitrogen Management Effects on Performance of Guinea Grass (\u3cem\u3ePanicum maximum\u3c/em\u3e) Varieties in Bundelkhand Region of India

Guinea grass (Panicum maximum Jacq.) is one of the important forage grass of the tropics with good yield potential, palatability, persistence and quality fodder (Sukhchain, 2010). The low crude protein productivity of guinea grass can be enhanced through its intercropping with forage legumes to sustain ruminant animals throughout the year. The intercropping of legumes with guinea grass will also optimize forage production per unit area, especially during rabi season. Further, its productivity can also be increased through N management as it is heavy feeder due to perennial and multi-cut nature

Synthesis, characterization, theoretical study and molecular docking studies of some new cobalt(II), chromium(II) and nickel (II) complexes

Three transition metal complexes with general formula [M(L)2] (Co = (1), Cr = (2)  and Ni = (3), were synthesized by treating CoCl2/CrCl3.6H2O/NiCl2.6H2O with an ONS-donor Schiff base ligand(HL) derived from the condensation 3,5-Diiodosalicylaldehyde and 4,4-Dimethyl-3-thiosemicarbazide. The geometry around the centre metal ions was octahedral as revealed by the data collection from spectroscopic studies. The newly synthesized compounds were fully characterized by various physicochemical and spectroscopic methods.  DFT calculations were performed on the compounds to get a structure-property relationship. Some global reactivity descriptors like chemical potential (μ), electronegativity (χ), hardness (η) and electrophilicity index (ω) were also evaluated using DFT method. The ADMET prediction analysis have been explored.  Molecular dynamics simulations were also studied. Besides this, to find a potential inhibitor for anti-SARS-CoV-2, metal complexes would also assessed through molecular docking and 3-D visualizations of intermolecular interactions against  main protease (Mpro) of SARS-CoV-2 (PDB ID: 7JKV).The molecular docking calculations of the complex (1) into the main protease of SARS-CoV-2 virus (PDB ID: 7JKV) revealed the binding energy of -7.2 kcal/mol with an inhibition constant of 2.529 µM at inhibition binding site of receptor protein. Complex (2) with SARS-CoV-2 resulted in the binding energy of -7.8 kcal/mol and the inhibition constant of 5.231 µM. Similarly, complex (3) with SARS-CoV-2 (PDB ID: 7JKV) exhibited the binding energy and the inhibition constant of -7.5 kcal/mol and 3.585 µM respectively at inhibition binding site of receptor protein. Overall, in silico studies explored the potential role of metal complexes, which would offer new drug candidates against SARS-CoV-2

Accelerating Discovery of Vacancy Ordered 18-Valence Electron Half-Heusler Compounds: A Synergistic Approach of Machine Learning and Density Functional Theory

In this study, we attempted to model vacancy ordered half Heusler compounds with 18 valence electron count (VHH) derived from 19 VEC compounds such as TiNiSb such that the compositions will be Ti0.75NiSb, Zr0.75NiSb and Hf0.75NiSb with semiconducting behavior. The main motivation is that such a vacancy-ordered phase not only introduces semi conductivity but also it disrupts the phonon conducting path in HH alloys and thus reduces the thermal conductivity and as a consequence enhances the thermoelectric figure of merit. In order to predict the formation energy ({\Delta}Hf) from composition and crystal structure we have used 4684 compounds for their {\Delta}Hf values are available in the material project database and trained a machine learning model with R2 value of 0.943. Using this trained model, we have predicted the {\Delta}Hf of a list of VHH. From the predicted database of VHH we have selected Zr0.75NiSb and Hf0.75NiSb to validate the machine learning prediction using accurate DFT calculation. The calculated {\Delta}Hf for these two compounds from DFT calculation are found to be comparable with our ML prediction. The calculated electronic and lattice dynamics properties show that these materials are narrow band gap semiconductors and are dynamically stable as their all-phonon dispersion curves are having positive frequencies. The calculated Seebeck coefficient, electrical conductivity as well as thermal conductivity, power factor and thermoelectric figure of merit are analyzed.Comment: 5 pages, 2 figures, conferenc

Composition and Structure Based GGA Bandgap Prediction Using Machine Learning Approach

This study focuses on developing precise machine learning (ML) regression models for predicting energy bandgap values based on chemical compositions and crystal structures. The primary aim is to match the accuracy of predictions derived from GGA-PBE calculations and validate them through density functional theory (DFT)-based band structure calculations. We assessed eight standalone ML regression models, including AdaBoost, Bagging, CatBoost, LGBM, RF, DT, GB, and XGB. These models were analyzed for their ability to predict GGA-PBE bandgap values across diverse material structures and compositions, using a dataset containing bandgap values for 106,113 compounds. Additionally, we constructed four ensemble models using the stacking method and seven using the bagging method. These ensemble models incorporated RidgeCV and LassoCV to explore if ensemble techniques could enhance prediction accuracy. The dataset was divided into subsets of varying sizes: 10,000, 25,000, 50,000, and 100,000 entries. We determined feature importance through permutation techniques and established a correlation coefficient matrix using the Pearson correlation method. The Random Forest (RF) model emerged as the top performer among standalone models, achieving an R2 value of 0.943 and an RMSE value of 0.504 eV. Bagging regression demonstrated improved performance across different dataset sizes with streamlined feature selection. Ensemble models, particularly bagging, consistently outperformed standalone models, achieving the best R2 value of 0.948 and an RMSE value of 0.479 eV in the test dataset. Using the best-performing model, we predicted bandgap values for new half-Heusler compounds with 18 valence electron counts. These predictions were successfully validated using accurate DFT calculations. DFT calculations indicated that the newly predicted compounds are narrow bandgap semiconductors with dynamic stability.Comment: 17 pages, 17 figures, Research pape

Use of emergency contraceptive pill in India: boon or bane

It has been almost fifteen years since emergency contraceptive pills (ECPs) have been made available over the counter in India. There have been concerns about the overuse/misuse of ECPs and probability to replace regular contraceptive methods. This article presents various facets of the use of emergency contraceptive pills in India and highlights the importance of potential research to prevent its misuse

Urban growth and land use change from 1975 to 2015 in Samara city, Russia

This study illustrates the spatio-temporal dynamics of urban growth and land use changes in Samara city, Russia from 1975 to 2015. Landsat satellite imageries of five different time periods from 1975 to 2015 were acquired and quantify the changes with the help of ArcGIS 10.1 Software. By applying classification methods to the satellite images four main types of land use were extracted: water, built-up, forest and grassland. Then, the area coverage for all the land use types at different points in time were measured and coupled with population data. The results demonstrate that, over the entire study period, population was increased from 1146 thousand people to 1244 thousand from 1975 to 1990 but later on first reduce and then increase again, now 1173 thousand population. Builtup area is also change according to population. The present study revealed an increase in built-up by 37.01% from 1975 to 1995, than reduce -88.83% till 2005 and an increase by 39.16% from 2005 to 2015, along with the increase in population, migration from rural areas owing to the economic growth and technological advantages associated with urbanization. Information on urban growth, land use and land cover change study is very useful to local government and urban planners for the betterment of future plans to sustainable development of the city

Doubled Haploid Technology in Maize (Zea mays): Status and Applications

Not AvailableMaize is the third most important staple crop after rice and wheat with enormous diversity and adaptation ability. Hybrid breeding is the most important approach for developing high yielding cultivars in maize. It relies upon the generation of pure inbred lines with desirable traits in quick span to achieve higher genetic gains. The rapidly rising global population and climate change necessitates the development of innovative technologies that can help to safeguard the food security in future. Doubled Haploid (DH) technology is the best approach for rapid development of new inbred lines. DH technology has contributed immensely in the rapid generation of inbred lines and hybrid development. In addition, the use of molecular markers with DH technology resulted into mapping of genomic regions for different traits. The recent development in identification of alternative markers for haploid selection and genome editing approaches will further strengthen the DH technology for commercial maize breeding. This review describes important landmarks of maize DH technology, its applications, and recent advances in utilization of emerging technologies, viz. CRIPSR-cas and genomics approaches for DH technology.Not Availabl