Comprehensive ab-initio calculations of AlNiX (X= P, As and Sb) half-Heusler compounds: stabilities and applications as green energy resources
The objective of this work is to explore structural, mechanical and thermal stability including
electronic, optical and thermoelectric properties of state-of-the-art AlNiX (X= P, As and Sb) …
electronic, optical and thermoelectric properties of state-of-the-art AlNiX (X= P, As and Sb) …
Investigations of mechanical and thermoelectric properties of 'AlNiP'novel half-Heusler alloy
Emergent passion for half-Heusler alloys is due to their drastic thermoelectric properties for
tremendous applications in spintronics. The detailed physical insight of the elastic …
tremendous applications in spintronics. The detailed physical insight of the elastic …
Exploring the structural, elastic, lattice dynamical stability and thermoelectric properties of semiconducting novel quaternary Heusler alloy LiScPdPb
Abstract Quaternary Heusler alloy LiScPdPb with an 18-valence electron count show
incredible applications in photovoltaic, spintronics, and thermoelectric materials. The study …
incredible applications in photovoltaic, spintronics, and thermoelectric materials. The study …
Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF3 (M = Rb and Cs) via Density Functional Theory Computation
This study reports the theoretical investigations on the structural, electronic, and optical
properties of titanium-based fluoro-perovskites MTiF3 (M= Cs and Rb) using density …
properties of titanium-based fluoro-perovskites MTiF3 (M= Cs and Rb) using density …
Low lattice thermal conductivity of novel NiVSn with 19 valence electron count contrasted to 18 of NiVAl and NiAlSb Half-Heusler compounds
In the current study, the novel pristine compounds of both VEC 18 (NiVAl & NiAlSb) and VEC
19 (NiVSn) materials have been synthesized employing arc-melting and hot-pressed at …
19 (NiVSn) materials have been synthesized employing arc-melting and hot-pressed at …
The response of mechanical property to the microstructure variation of an Al–Mg alloy by adding tin element
B Yang, Y Wang, M Gao, R Guan - Materials Science and Engineering: A, 2021 - Elsevier
In this work, the microstructural evolution and mechanical behavior of as-cast Al–5Mg alloys
with various tin (Sn) contents were investigated. Combined with microstructure …
with various tin (Sn) contents were investigated. Combined with microstructure …
Strain induced ductile to brittle transitions of NiNbAl half-Heusler alloy
R John, D Vishali - Journal of Physics and Chemistry of Solids, 2024 - Elsevier
The present work is to explore the effect of strain on NiNbAl, half-Heusler alloy. We have
investigated the properties of NiNbAl half-Heusler alloy using Density Functional Theory …
investigated the properties of NiNbAl half-Heusler alloy using Density Functional Theory …
Electronic and thermoelectric behaviour of XCaB (X= Li, Na, K) half-Heusler alloys under strain
Impact of isotropic strain (≤±10%) on electronic and thermoelectric properties of XCaB (X=
Li, Na, K) half-Heusler alloys is studied using DFT method. LiCaB possesses the maximum …
Li, Na, K) half-Heusler alloys is studied using DFT method. LiCaB possesses the maximum …
First-principles calculations to investigate structural, electronic, mechanical, optical and thermoelectric properties of Sr-based fluoride perovskites SrXF3 (X= Nb, Ti, Zr)
In the present study, we elaborated a group of SrXF 3 (ie, SrNbF 3, SrTiF 3 and SrZrF 3)
fluoride materials using the computational approach and calculated their structural …
fluoride materials using the computational approach and calculated their structural …
High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications
K Bilińska, MJ Winiarski - Crystals, 2023 - mdpi.com
As a result of the high-throughput ab initiocalculations, the set of 34 stable and novel half-
Heusler phases was revealed. The electronic structure and the elastic, transport, and …
Heusler phases was revealed. The electronic structure and the elastic, transport, and …