Design of advanced electrocatalysts for the high-entropy alloys: Principle, progress, and perspective
B He, Y Zu, Y Mei - Journal of Alloys and Compounds, 2023 - Elsevier
Abstract High-entropy alloys (HEAs), also known as multi-principal component alloys,
possess a range of attractive properties that cannot be achieved by traditional alloys due to …
possess a range of attractive properties that cannot be achieved by traditional alloys due to …
GPU-enhanced DFTB metadynamics for efficiently predicting free energies of biochemical systems
Metadynamics calculations of large chemical systems with ab initio methods are
computationally prohibitive due to the extensive sampling required to simulate the large …
computationally prohibitive due to the extensive sampling required to simulate the large …
Molecular dynamics study on molten salt structure and density for magnesium alloy flux system
J Wu, Z Yin, Q Le, J Hu, X Zhang, Y Zhu, L Bao… - Materials Today …, 2024 - Elsevier
Abstracts Chloride molten salts are generally used in magnesium alloy casting due to the
low melting point, wide density range, and efficient purification. However, the relationship …
low melting point, wide density range, and efficient purification. However, the relationship …
Sulfur doping concentration effect on the electronic and structural properties of ZnO nanoparticles: Insights from DFTB calculations
M Kurban - Computational and Theoretical Chemistry, 2023 - Elsevier
The structural and energetic features of sulfur-doped ZnO nanoparticles (NPs) were studied
using DFTB approach. The cohesive energy reveals that lower sulfur concentration causes …
using DFTB approach. The cohesive energy reveals that lower sulfur concentration causes …
Enhancement of mechanical properties of Al-Cu alloy composite reinforced by Ni element: A combination of mixture design of experiment and artificial neural network …
The high practicality of Al-Cu alloy is the key reason it is highly used across most industries.
In this research, the primary objective was to optimize the mechanical properties of the …
In this research, the primary objective was to optimize the mechanical properties of the …
Motif-Based Exploration of Halide Classes of Li5M10.5M20.5X8 Conductors Using the DFT Method: Toward High Li-Ion Conductivity and Improved Stability
The development of all-solid-state lithium-ion batteries (ASSLIBs) is highly dependent on
solid-state electrolyte (SSEs) performance. However, current SSEs cannot satisfactorily meet …
solid-state electrolyte (SSEs) performance. However, current SSEs cannot satisfactorily meet …
Velocity-gauge real-time time-dependent density functional tight-binding for large-scale condensed matter systems
We present a new velocity-gauge real-time, time-dependent density functional tight-binding
(VG-rtTDDFTB) implementation in the open-source DFTB+ software package …
(VG-rtTDDFTB) implementation in the open-source DFTB+ software package …
Prediction of sodium binding energy on 2D VS 2 via machine learning: a robust accompanying method to ab initio random structure searching
DB Putungan, S Su, L Gao, A Goyal, SH Lin… - Physical Chemistry …, 2023 - pubs.rsc.org
In this work, we employed the back-propagation neural network (BPNN) for predicting the
energetics of different sodium adsorption phases on the VS2 monolayer generated via ab …
energetics of different sodium adsorption phases on the VS2 monolayer generated via ab …
[HTML][HTML] Solid solution softening or hardening induced by minor substitutional additions in a Hf20Nb31Ta31Ti18 refractory high entropy alloy
The effect of minor additions of substitutional elements such as Al, Cu, Mn, and Fe on the
room-temperature (RT) and elevated-temperature hardness of a single bcc phase Hf 20 Nb …
room-temperature (RT) and elevated-temperature hardness of a single bcc phase Hf 20 Nb …
Evaluation of hydrogen storage performance of Ti0. 25Zr0. 25V0. 15Nb0. 15Ta0. 2 high-entropy alloy using calorimetric technique
I Savvotin, E Berdonosova, A Korol… - Journal of Alloys and …, 2024 - Elsevier
The features of phase transformations during interaction of BCC-type Ti 0.25 Zr 0.25 V 0.15
Nb 0.15 Ta 0.2 high-entropy alloy (HEA) with hydrogen and the accompanying thermal …
Nb 0.15 Ta 0.2 high-entropy alloy (HEA) with hydrogen and the accompanying thermal …