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Prediction of chemical short-range order in high-/medium-entropy alloys
期刊论文
OAI收割
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 169, 页码: 115-123
作者:
Cao, Pei-Yu
;
Wang, Jing
;
Jiang, Ping
;
Wang, Yun-Jiang
;
Yuan, Fu-Ping
  |  
收藏
  |  
浏览/下载:62/0
  |  
提交时间:2023/10/10
Short-range order
High-entropy alloy
Microstructure
First-principles calculation
Gibbs free energy
Local electronic density of states
Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations
期刊论文
OAI收割
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748
作者:
Tan, Yongkang
;
Tao, Xiaoma
;
Ouyang, Yifang
;
Peng Q(彭庆)
  |  
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2024/02/05
Irida-graphene
Hydrogen storage
Titanium decoration
First-principles calculation
Thermoelectric Properties of Mg
3
(Bi,Sb)
2
under Finite Temperatures and Pressures: A First-Principles Study
期刊论文
OAI收割
NANOMATERIALS, 2024, 卷号: 14, 期号: 1, 页码: 17
作者:
Peng Q(彭庆)
;
Ma, Xinjie
;
Yang, Xiaoyu
;
Yuan XZ(袁晓泽)
;
Chen, XiaoJia
  |  
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2024/02/19
thermoelectric materials
PBE-D3
vdW-DFq
first-principles calculation
Mg3Bi2-vSbv
MatCloud
High-temperature inter-mineral potassium isotope fractionation in ultrapotassic and granitic rocks: Implications for the potassium isotopic compositions of arc magmas
期刊论文
OAI收割
CHEMICAL GEOLOGY, 2023, 卷号: 641, 页码: 15
作者:
Yang, Tinggen
;
Liu, Haiyang
;
Li, Yonghui
;
Xue, Ying-Yu
;
Li, Xiaoqiang
  |  
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2024/04/07
Potassium isotopes
Inter-mineral potassium isotope fractionation
First-principles calculation
Amphibole
Arc magma
Assessing Effects of van der Waals Corrections on Elasticity of Mg
3
Bi
2-x
Sb
x
in DFT Calculations
期刊论文
OAI收割
MATERIALS, 2023, 卷号: 16, 期号: 19, 页码: 15
作者:
Peng, Qing
;
Ma, Xinjie
;
Yang, Xiaoyu
;
Zhao, Shuai
;
Yuan, Xiaoze
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2023/11/13
thermoelectric materials
PBE-D3
vdW-DFq
first-principles calculation
Mg3Bi2-xSbx
Saturation evaluation for fine-grained sediments
期刊论文
OAI收割
GEOSCIENCE FRONTIERS, 2023, 卷号: 14, 期号: 4, 页码: 1
作者:
Zhu, Linqi
;
Wu, Shiguo
;
Zhou, Xueqing
;
Cai, Jianchao
  |  
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2023/04/14
Hydrate
Fine-grained
Cementation factor
Saturation index
Archie
Petrophysics
OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources
期刊论文
OAI收割
FRONTIERS IN CHEMISTRY, 2023, 卷号: 11, 页码: 15
作者:
Wu, Zhikun
;
Shang, Honghui
;
Wu, Yangjun
;
Zhang, Zhongcheng
;
Liu, Ying
  |  
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2023/12/04
OpenCL
DFPT
GPU
optimization
heterogeneous
Calculation and prediction of sliding energy barriers by ffrst-principles combined with machine learning
期刊论文
OAI收割
Ceramics International, 2023, 期号: 49, 页码: 24752–24761
作者:
  |  
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2024/01/02
First-principles calculations
Machine learning
Maximum sliding energy barrier
Elemental 2D materials
Friction
Interfacial charge transfer
Identification of phonon symmetry and spin-phonon coupling in van der Waals antiferromagnetic FePSe3
期刊论文
OAI收割
APPLIED PHYSICS LETTERS, 2023, 卷号: 122, 期号: 16, 页码: 7
作者:
Xie, Qiyun
;
Hu, Shengjing
;
Hu, Chengxiang
;
Sheng, Qidi
;
Chen, Limin
  |  
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2023/10/17
Design and optimization of the composition and mechanical properties for non-equiatomic CoCrNi medium-entropy alloys
期刊论文
OAI收割
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 139, 页码: 232-244
作者:
Yan, J. X.
;
Zhang, Z. J.
;
Zhang, P.
;
Liu, J. H.
;
Yu, H.
  |  
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2023/05/09
Medium-entropy alloys
First-principles calculations
Phase stability
Stacking-fault energy
Strength
Ductility