Computational Materials Science
Latest Publications

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11027

(FIVE YEARS 1607)

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109

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Published By Elsevier

0927-0256

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Improving prediction accuracy of high-performance materials via modified machine learning strategy

Computational Materials Science ◽

10.1016/j.commatsci.2021.111181 ◽

2022 ◽

Vol 204 ◽

pp. 111181

Author(s):

Wei Yong ◽

Hongtao Zhang ◽

Huadong Fu ◽

Yaliang Zhu ◽

Jie He ◽

...

Keyword(s):

Machine Learning ◽

Prediction Accuracy ◽

High Performance ◽

Learning Strategy

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Ultralow friction of graphene-coated silica nanoparticle film

Computational Materials Science ◽

10.1016/j.commatsci.2021.111184 ◽

2022 ◽

Vol 204 ◽

pp. 111184

Author(s):

Haoxuan Li ◽

Paulo S. Branicio

Keyword(s):

Silica Nanoparticle ◽

Ultralow Friction ◽

Nanoparticle Film

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Dislocations interacting with a pore in an elastically anisotropic single crystal nickel-base superalloy during hot isostatic pressing

Computational Materials Science ◽

10.1016/j.commatsci.2021.111118 ◽

2022 ◽

Vol 204 ◽

pp. 111118

Author(s):

A. Ruffini ◽

Y. Le Bouar ◽

A. Finel ◽

A.I. Epishin ◽

B. Fedelich ◽

...

Keyword(s):

Single Crystal ◽

Hot Isostatic Pressing ◽

Nickel Base Superalloy ◽

Isostatic Pressing ◽

Nickel Base ◽

Base Superalloy

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Theoretical investigations of selective cation doping as a novel design strategy for high-capacity lithium-rich cathode materials

Computational Materials Science ◽

10.1016/j.commatsci.2021.111177 ◽

2022 ◽

Vol 204 ◽

pp. 111177

Author(s):

Jens Matthies Wrogemann ◽

Tanja Graf ◽

Jonathan E. Mueller ◽

Thomas D. Schladt

Keyword(s):

Cathode Materials ◽

High Capacity ◽

Design Strategy ◽

Cation Doping ◽

Theoretical Investigations ◽

Novel Design

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Reactive force-field molecular dynamics simulation for the surface reaction of SiH (x = 2–4) species on Si(1 0 0)-(2 × 1):H surfaces in chemical vapor deposition processes

Computational Materials Science ◽

10.1016/j.commatsci.2022.111193 ◽

2022 ◽

Vol 204 ◽

pp. 111193

Author(s):

Naoya Uene ◽

Takuya Mabuchi ◽

Masaru Zaitsu ◽

Shigeo Yasuhara ◽

Takashi Tokumasu

Keyword(s):

Molecular Dynamics ◽

Chemical Vapor Deposition ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Vapor Deposition ◽

Surface Reaction ◽

Chemical Vapor ◽

Dynamics Simulation ◽

Reactive Force ◽

Deposition Processes

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Signature of half-metallicity in BiFeO3: A DFT study

Computational Materials Science ◽

10.1016/j.commatsci.2021.111107 ◽

2022 ◽

Vol 204 ◽

pp. 111107

Author(s):

Soumyasree Jena ◽

Sanchari Bhattacharya ◽

Sanjoy Datta

Keyword(s):

Dft Study ◽

Half Metallicity

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Numerical modeling of dendrite growth in a steady magnetic field using the two relaxation times lattice Boltzmann-phase field model

Computational Materials Science ◽

10.1016/j.commatsci.2021.111149 ◽

2022 ◽

Vol 204 ◽

pp. 111149

Author(s):

Shilin Mao ◽

Xuezhou Wang ◽

Dongke Sun ◽

Jincheng Wang

Keyword(s):

Magnetic Field ◽

Numerical Modeling ◽

Phase Field ◽

Lattice Boltzmann ◽

Field Model ◽

Relaxation Times ◽

Phase Field Model ◽

Dendrite Growth ◽

Steady Magnetic Field

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Symmetry adapted impurity modes in as grown n-type GaP:X and GaSb:X (X = S, Se and Te)

Computational Materials Science ◽

10.1016/j.commatsci.2021.111174 ◽

2022 ◽

Vol 204 ◽

pp. 111174

Author(s):

Devki N. Talwar

Keyword(s):

Impurity Modes

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The new stable phases of Fe2Pd crystal alloy and their properties

Computational Materials Science ◽

10.1016/j.commatsci.2021.111183 ◽

2022 ◽

Vol 204 ◽

pp. 111183

Author(s):

Guo-liang Yu ◽

Tai-min Cheng ◽

Xin-xin Zhang ◽

Wei-jiang Gong

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gpaw-tools – higher-level user interaction scripts for GPAW calculations and interatomic potential based structure optimization

Computational Materials Science ◽

10.1016/j.commatsci.2022.111201 ◽

2022 ◽

Vol 204 ◽

pp. 111201

Author(s):

Sefer Bora Lisesivdin ◽

Beyza Sarikavak-Lisesivdin

Keyword(s):

Interatomic Potential ◽

User Interaction ◽

Structure Optimization

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Computational Materials ScienceLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Elsevier

Improving prediction accuracy of high-performance materials via modified machine learning strategy

Ultralow friction of graphene-coated silica nanoparticle film

Dislocations interacting with a pore in an elastically anisotropic single crystal nickel-base superalloy during hot isostatic pressing

Theoretical investigations of selective cation doping as a novel design strategy for high-capacity lithium-rich cathode materials

Reactive force-field molecular dynamics simulation for the surface reaction of SiH (x = 2–4) species on Si(1 0 0)-(2 × 1):H surfaces in chemical vapor deposition processes

Signature of half-metallicity in BiFeO3: A DFT study

Numerical modeling of dendrite growth in a steady magnetic field using the two relaxation times lattice Boltzmann-phase field model

Symmetry adapted impurity modes in as grown n-type GaP:X and GaSb:X (X = S, Se and Te)

The new stable phases of Fe2Pd crystal alloy and their properties

gpaw-tools – higher-level user interaction scripts for GPAW calculations and interatomic potential based structure optimization

Computational Materials Science
Latest Publications