The investigation on structural, electronic, elastic, adsorptive, catalytic and magnetic properties of precious metal materials via first-principles calculations based on …
The thermal, mechanical, catalytic and adsorptive properties, etc. are the key factors
dominating the applied field of precious metal materials. High temperature alloys doped by …
dominating the applied field of precious metal materials. High temperature alloys doped by …
Temperature dependent mechanical properties of MAB phase Fe2AlB2
Q Wang, H Ding, F Tian - Computational Condensed Matter, 2023 - Elsevier
As a new type of laminate materials, the MAB phase Fe 2 AlB 2 is attractive due to its near-
room magnetocaloric properties. In this work, we propose the energy-strain approach to the …
room magnetocaloric properties. In this work, we propose the energy-strain approach to the …
First-principles study of the structural, electronic, elastic, and thermodynamic properties of Rh3Sc compound under high pressure
C Zhao, X Wang - Journal of Alloys and Compounds, 2017 - Elsevier
The density functional theory (DFT) and the quasi-harmonic Debye model are used to
investigate the structural, electronic, elastic and thermodynamic properties of Rh 3 Sc …
investigate the structural, electronic, elastic and thermodynamic properties of Rh 3 Sc …
First principle calculations of elastic and thermodynamic properties of Ir3Nb and Ir3V with L12 structure under high pressure
N Liu, X Wang, Y Wan - Intermetallics, 2015 - Elsevier
The structural and elastic properties of the L1 2 structure Ir 3 Nb and Ir 3 V under pressure
have been investigated by means of the first principles calculations based on the density …
have been investigated by means of the first principles calculations based on the density …
First principles investigation of the structural, elastic, electronic and vibrational properties of vanadium-based V3X (X= Fe, Co, and Ni) compounds
The structural, elastic and related properties, electronic properties, thermodynamic, and
vibrational properties of the V 3 X (X= Fe, Co, Ni) intermetallic compounds using the plane …
vibrational properties of the V 3 X (X= Fe, Co, Ni) intermetallic compounds using the plane …
Phase stability, elastic and electronic properties of Hf–Rh intermetallic compounds from first-principles calculations
The phase stability, elastic and electronic properties of binary Hf–Rh compounds have been
studied using first-principles calculations based on density functional theory. The equilibrium …
studied using first-principles calculations based on density functional theory. The equilibrium …
Solidus Surface of the Hf–Rh–Ir System
L Kriklya, K Korniyenko, V Petyukh, I Tikhonova… - Journal of Phase …, 2023 - Springer
Phase equilibria in the Hf–Rh–Ir system at subsolidus temperatures (about 20-50° C below
solidus temperatures) were studied using optical microscopy, scanning electron microscopy …
solidus temperatures) were studied using optical microscopy, scanning electron microscopy …
The structural, electronic, magnetic, and mechanical properties of perovskite oxides PbMNbO3 (M = Fe, Co and Ni)
In this study, the structural, electronic, magnetic, and mechanical properties of perovskite
oxides PbM 1/2 Nb 1/2 O3 (M= Fe, Co and Ni) are investigated. The systems are treated in …
oxides PbM 1/2 Nb 1/2 O3 (M= Fe, Co and Ni) are investigated. The systems are treated in …
Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data
The characteristics of the electronic and phonon subsystems of lanthanum tetraboride (LaB
4) studied using first-principles calculations. The calculated lattice parameters, as well as the …
4) studied using first-principles calculations. The calculated lattice parameters, as well as the …
Electronic nature, optical and mechanical properties of M2Pt2O7 (M= Sc, Y and La) pyrochlores: A DFT study
Abstract M 2 P t 2 O 7 (M= S c, Y, and L a) pyrochlores, which are crystalline in face centered
cubic (FCC) structure, have been investigated by Generalized Gradient Approximation …
cubic (FCC) structure, have been investigated by Generalized Gradient Approximation …