Diffusion of tellurium at nickel grain boundaries: a first-principles study

C. Y. Wang; H. Han; D. Wickramaratne; W. Zhang; H. Wang; X. X. Ye; Y. L. Guo; K. Shao; P. Huai

doi:10.1039/c6ra28435c

Diffusion of tellurium at nickel grain boundaries: a first-principles study

RSC Advances ◽

10.1039/c6ra28435c ◽

2017 ◽

Vol 7 (14) ◽

pp. 8421-8428 ◽

Cited By ~ 5

Author(s):

C. Y. Wang ◽

H. Han ◽

D. Wickramaratne ◽

W. Zhang ◽

H. Wang ◽

...

Keyword(s):

Grain Boundaries ◽

First Principles ◽

Diffusion Barriers ◽

Atomic Structures ◽

First Principles Study ◽

And Diffusion

The atomic structures, stabilities, segregation behaviors and diffusion barriers of Te are studied for the bulk, surfaces and four kinds of GBs of nickel. Te behavior is found to be very sensitive to the GB type. The effect of strain on diffusion is strong for different GBs.

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First-principles study of the structural stability and electrochemical properties of Na2MSiO4 (M = Mn, Fe, Co and Ni) polymorphs

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01395g ◽

2017 ◽

Vol 19 (22) ◽

pp. 14462-14470 ◽

Cited By ~ 17

Author(s):

F. Bianchini ◽

H. Fjellvåg ◽

P. Vajeeston

Keyword(s):

Electrochemical Properties ◽

Structural Stability ◽

Configuration Space ◽

Cathode Materials ◽

First Principles ◽

Diffusion Barriers ◽

First Principles Study ◽

And Diffusion

We present a DFT-based study of Na orthosilicates Na2MSIO4 (M = Mn, Fe, CO, Ni), promising novel cathode materials. The configuration space is explored, and the Na intercalation potential and diffusion barriers are calculated.

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First-principles study of hydrogen trapping and diffusion at grain boundaries in γ-Fe

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2020.11.238 ◽

2020 ◽

Author(s):

Yang He ◽

Yunjuan Su ◽

Haobo Yu ◽

Changfeng Chen

Keyword(s):

Grain Boundaries ◽

First Principles ◽

Hydrogen Trapping ◽

First Principles Study ◽

And Diffusion

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First-principles study of lattice dynamics and diffusion inDO3-typeFe3Si

Physical Review B ◽

10.1103/physrevb.73.174303 ◽

2006 ◽

Vol 73 (17) ◽

Cited By ~ 29

Author(s):

S. Dennler ◽

J. Hafner

Keyword(s):

First Principles ◽

Lattice Dynamics ◽

First Principles Study ◽

And Diffusion

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First-Principles Study of Substitutional Impurity Segregation in Zirconia, Hafnia, and Yttria-Stabilized-Zirconia Grain Boundaries

2018 Joint Propulsion Conference ◽

10.2514/6.2018-4830 ◽

2018 ◽

Author(s):

Maziar Behtash ◽

Jian Luo ◽

Kesong Yang

Keyword(s):

Grain Boundaries ◽

First Principles ◽

Yttria Stabilized Zirconia ◽

Stabilized Zirconia ◽

Substitutional Impurity ◽

First Principles Study ◽

Impurity Segregation

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First-principles investigation on the crystal, electronic structures and diffusion barriers of F-doped NaMO2 (M=V, Cr, Co and Ni) for rechargeable Na-ion batteries

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2021.122440 ◽

2021 ◽

pp. 122440

Author(s):

Guobao Li ◽

Wuming Zhu

Keyword(s):

First Principles ◽

Electronic Structures ◽

Diffusion Barriers ◽

And Diffusion

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Formation and diffusion of intrinsic point defects in bulk and monolayer MoS 2 : first principles study

physica status solidi (b) ◽

10.1002/pssb.202100479 ◽

2021 ◽

Author(s):

Vasilii Gusakov ◽

Julia Gusakova ◽

Beng Kang Tay

Keyword(s):

Point Defects ◽

First Principles ◽

Intrinsic Point Defects ◽

First Principles Study ◽

And Diffusion

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First-principles investigation on crystal, electronic structures and Diffusion barriers of NaNi1/3Co1/3Mn1/3O2 for advanced rechargeable Na-ion batteries

Computational Materials Science ◽

10.1016/j.commatsci.2014.11.021 ◽

2015 ◽

Vol 98 ◽

pp. 304-310 ◽

Cited By ~ 20

Author(s):

Jingcang Su ◽

Yong Pei ◽

Zhenhua Yang ◽

Xianyou Wang

Keyword(s):

First Principles ◽

Electronic Structures ◽

Diffusion Barriers ◽

And Diffusion

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Ionization and diffusion of metal atoms under electric field at metal/insulator interfaces; First-principles study

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2016.09.010 ◽

2017 ◽

Vol 70 ◽

pp. 78-82 ◽

Cited By ~ 2

Author(s):

Yoshihiro Asayama ◽

Masaaki Hiyama ◽

Takashi Nakayama

Keyword(s):

Electric Field ◽

First Principles ◽

Metal Insulator ◽

First Principles Study ◽

Metal Atoms ◽

And Diffusion

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Adsorption and Diffusion of Lithium and Sodium on Defective Rhenium Disulfide: A First Principles Study

ACS Applied Materials & Interfaces ◽

10.1021/acsami.7b13604 ◽

2018 ◽

Vol 10 (6) ◽

pp. 5373-5384 ◽

Cited By ~ 47

Author(s):

Sankha Mukherjee ◽

Avinav Banwait ◽

Sean Grixti ◽

Nikhil Koratkar ◽

Chandra Veer Singh

Keyword(s):

First Principles ◽

First Principles Study ◽

And Diffusion

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Exploring the structure evolution and core/ligand structure patterns of a series of large sized thiolate-protected gold clusters Au145-3N(SR)60-2N (N = 1–8): a first principles study

Nanoscale ◽

10.1039/c7nr07980j ◽

2018 ◽

Vol 10 (8) ◽

pp. 3918-3929 ◽

Cited By ~ 3

Author(s):

Pu Wang ◽

Lin Xiong ◽

Xiangxiang Sun ◽

Zhongyun Ma ◽

Yong Pei

Keyword(s):

First Principles ◽

Gold Clusters ◽

Structure Evolution ◽

Atomic Structures ◽

Ligand Structure ◽

First Principles Study ◽

Structure Patterns

The atomic structures of many atomically precise nanosized ligand protected gold clusters have been resolved recently.

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