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Influence of solidification history on precipitation behavior of TCP phase in a completely heat-treated Ni3Al based single crystal superalloy during thermal exposure
First-principles studies of effects of interstitial boron and carbon on the structural, elastic, and electronic properties of Ni solution and Ni 3 Al intermetallics
First-Principles Study on the Structural Stability and Segregation Behavior of γ-Fe/Cr2N Interface with Alloying Additives M (M = Mn, V, Ti, Mo, and Ni)
Structural and mechanical stabilities, electronic, magnetic and thermophysical properties of double perovskite Ba 2 LaNbO 6 : Probed by DFT computation
Systematic computational investigation of pressure-driven innovations in the physical characteristics of LaGaO3 perovskite oxide for next-generation solar cells: a DFT and SCAPS-1D study
A2AlInI6 (A = K, Rb, Cs) Double Perovskite Halides for Renewable Energy Applications: A DFT Study on Stability, Light Absorption, and Thermoelectric Performance
Optoelectronic and thermoelectric properties of new lead-free K2NaSbZ6 (Z = Br, I) halide double-perovskites for clean energy applications: a DFT study
Structural stability, elastic anisotropy, and optoelectronic properties of Ca2GeTiO6: impact of B-site ordering and potential for UV-driven photocatalytic and optoelectronic applications
First-Principles Study on the Structural, Mechanical, Electronic Structure, Thermal, and Thermophysical Properties of XS (X = Ge, Sn, Pb) Monochalcogenides
Electronic band structure, mechanical and optical characteristics of new lead-free halide perovskites for solar cell applications based on DFT computation
Alloying enhanced structural, electronic, elastic and optical properties of CaHf1-xGexS3 (x = 0.00, 0.25, 0.50, 0.75, and 1.00) chalcogenide perovskites for Optoelectronic Applications: First Principle Study
A DFT study of the structural, magnetic, electronic, mechanical and optical properties of M0.75Cu0.25Fe2O4 (M = Co, Ni, Mg, Mn) ferrites: Optoelectronic applications
A comparative DFT study of MgFe2O4 and MnFe2O4 spinel ferrites at various pressures to investigate the structural, mechanical, electronic, magnetic and optical properties for multifunctional applications
Enlightening the pressure induced innovations in the physical properties of dynamically stable double perovskites Q2FeH6 (Q = Ca, Mg) for hydrogen-storage applications
A first-principles study of pressure-induced changes in the physical properties and hydrogen storage capacities of alkali beryllium hydrides ABeH3 (A = Na, K) for green energy applications
Advanced DFT+U modelling of Ni0.5Co0.5Fe2O4 spinel ferrite under high pressure: tunable bandgap and mechanical stability for photocatalysis and electrochemistry
First-principles calculations to investigate Structural, mechanical, electronic, magnetic and thermoelectric properties of MRh2O4 (M = Mg, Mn, Cd) spinel oxides
A novel method for investigating microstructure-property relationships by integrating digital microstructure mapping and FEM: a case study of Cu–Ni–Al alloy
Structural, mechanical, electronic and optical properties of MFe2O4(M=Zn, Cu, Si) ferrites for electrochemical, photocatalytic and optoelectronic applications
Theoretical investigation of mechanical, optoelectronic, and transport features of lead-free double perovskites K2TlBiZ6 (Z = Cl/Br/I) for energy harvesting
Impact of Zn alloying on structural, mechanical anisotropy, acoustic speeds, electronic, optical, and photocatalytic response of KMgF3 perovskite material
Multiscale investigation of mechanical anisotropy and machining-induced damage mechanisms in single-crystal gallium Nitride: Insights from first-principles calculations and molecular dynamics simulations
Phase stability, mechanical, thermal, electronic properties, anisotropy, lattice dynamics and APB -energies of Ti2AlX intermetallics in α2, B2, and O phases: A first principle study
First-principle investigation of the stability and mechanical properties of the binder phase B(B=Co and Ni) with the maximum solubility of the transition-group elements M(M=V, Ti, Ta, Mo, W and Cr)
Influence of alkali metal cation modifications on physical characteristics of double perovskites Rb2XTlBr6 (X=Li, Na, K): First-principles study for solar energy and thermoelectric applications
Enlightening the effect of hydrostatic pressure variation on physical properties of thermodynamically stable pyrochlore oxide La2Hf2O7 for photovoltaic advancement and low-cost energy applications: A first principles calculations
A DFT-based study on the structural, electronic, mechanical, optoelectronic and photocatalytic potential of flexible double halide perovskites Q2CaGeI6 (Q = Rb, Cs)
First principle insight on optoelectronic and transport characteristics of lead-free inorganic double perovskites Rb2KTlX6 (X = Cl, Br) for solar cell applications
Mechanical and Machining Properties of InP Wafers: A Combined Study via Theoretical Calculations, Molecular Dynamics Simulations, and Experimental Validation
Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl 3 (X = Be, Ca, or Sr) using DFT framework
Analyzing the physical properties of Half-Heusler RNiSb (R = Sc, Y) for optoelectronic and thermoelectric applications based on first-principles theories
Crystallographic orientation and hydrostatic pressure-dependent elastic and stacking-fault properties of γ-Ni/γ′-Ni 3 Al phase interfaces: A comparative first-principles investigation
A First‐Principles Investigation of the Optoelectronic, Mechanical, and Thermoelectric Properties of the Narrow Band‐Gap Double Perovskite Ca 2 HfTiS 6 Compound
DFT study of mechanical, optoelectronic, and thermoelectric characteristics of double perovskites Li2CuTiZ6 (Z = Cl, Br, I) for energy harvesting technology
INVESTIGATION OF THERMODYNAMIC PROPERTIES AND ANISOTROPIC FACTORS OF PERFECT AND DEFECTIVE TUNGSTEN THROUGH CORRELATION WITH ELASTIC CONSTANTS: A MOLECULAR DYNAMICS STUDY
Analysis of the features of the operating conditions of modern gas turbine blades and review of methods for determining their high-temperature strength parameters
Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation
Computational study of structural, elastic, electronic, phonon dispersion relation and thermodynamic properties of orthorhombic CaZrS3 for optoelectronic applications
Theoretical Study of the Transport Properties of 〖Cs〗_2 NaBiX_6 [X=Br,I] Double Perovskite and its Stability for Thermoelectric Applications
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