Predicting Transition Metal Solute Diffusion in Metals by Merging First-Principles Calculations and Machine Learning

2019 ◽  
Author(s):  
Xiang-Shan Kong ◽  
Kang-Ni He ◽  
Jie Hou ◽  
T. Zhang ◽  
C.S. Liu
Keyword(s):  
Machine Learning ◽  
Transition Metal ◽  
First Principles ◽  
Solute Diffusion ◽  
First Principles Calculations

Machine-Learning-Assisted First-Principles Calculations of Strained InAs1−xSbx Alloys for Curved Focal-Plane Arrays

2021 ◽  
Vol 15 (6) ◽  
Author(s):  
Alexandros Kyrtsos ◽  
John Glennon ◽  
Andreu Glasmann ◽  
Mark R. O’Masta ◽  
Binh-Minh Nguyen ◽  
...  
Keyword(s):  
Machine Learning ◽  
First Principles ◽  
Focal Plane ◽  
Focal Plane Arrays ◽  
First Principles Calculations

Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

2021 ◽  
Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Valence Electron ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Next Generation ◽  
Half Metallicity ◽  
Counting Rule ◽  
Spintronic Devices ◽  
Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

scholarly journals Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2339 ◽  
Author(s):  
Xiuwen Zhao ◽  
Bin Qiu ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Junfeng Ren ◽  
...  
Keyword(s):  
Transition Metal ◽  
Spin Polarization ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Theoretical Investigations ◽  
Densities Of States

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

Fast and scalable prediction of local energy at grain boundaries: machine-learning based modeling of first-principles calculations

2017 ◽  
Vol 25 (7) ◽  
pp. 075003 ◽  
Author(s):  
Tomoyuki Tamura ◽  
Masayuki Karasuyama ◽  
Ryo Kobayashi ◽  
Ryuichi Arakawa ◽  
Yoshinori Shiihara ◽  
...  
Keyword(s):  
Machine Learning ◽  
Grain Boundaries ◽  
First Principles ◽  
Local Energy ◽  
First Principles Calculations

scholarly journals A chemical map of NaSICON electrode materials for sodium-ion batteries

2021 ◽  
Vol 9 (1) ◽  
pp. 281-292
Author(s):  
Baltej Singh ◽  
Ziliang Wang ◽  
Sunkyu Park ◽  
Gopalakrishnan Sai Gautam ◽  
Jean-Noël Chotard ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Electrode Materials ◽  
Chemical Space ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Using first-principles calculations, we chart the chemical space of 3d transition metal-based NaSICON phosphates with the formula NaxMM′(PO4)3 (with M and M′ = Ti, V, Cr, Mn, Fe, Co and Ni). Novel NaSICON compositions were revealed.

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