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Research article

First published 2020-3

First-principles calculations of elastic constants for epsilon-carbide and the consequences

Jae Hoon Jang, Seong-Jun Park, Tae-Ho Lee [...]

Materials Science and Technology

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Research article

First published 2012-7

First principles calculation on thermal stability of metastable precipitates in Mg–Gd binary alloys

X Y Meng, X H Wen, Y P Ren [...]

Materials Science and Technology

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Research article

First published 2012-11

Investigation on effect of alloying elements on mechanical properties of MoSi 2 by first principle calculation

J Xu, J D Wu, D H Lai [...]

Materials Science and Technology

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Research article

First published 2021-6

Acceleration effects of rare earths on salt bath nitriding: diffusion kinetics and first-principles calculations

Chang Du, Jin Zhang, Le Zhang [...]

Surface Engineering

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Research article

First published 2023-9

Improved ductility of Mg–3Gd–0.6Zr alloy by cuboid-shaped phase: Experiments and first-principle calculations

Qiaowang Chen, Mingguang Wang, Yixuan Jiang [...]

Materials Science and Technology

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Research article

First published 2013-8

Pressure depended elastic,vibration and optical properties of NbIrSn from first principles calculations

B Kocak, Y O Ciftci, K Colakoglu [...]

Materials Science and Technology

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Research article

First published 2011-9

First Principles calculations on the electronic properties of the III-VII semiconductors,radiation detectors,TlBr and TlCl

M. Benkraouda, F. Hamed, N. Amrane

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2014-8

Performance evaluation of ultra-large-scale first-principles electronic structure calculation code on the K computer

Yukihiro Hasegawa, Jun-Ichi Iwata, Miwako Tsuji [...]

The International Journal of High Performance Computing Applications

Open access

Research article

First published 2017-6

First-Principles Calculation of Adsorption of Shale Gas on CaCO 3 (100) Surfaces

Qiang Luo, Yikun Pan, Ping Guo [...]

Journal of Applied Biomaterials & Functional Materials

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Research article

First published 2025

Comparison of adhesion strength of tricalcium phosphate coatings on Titanium versus on Titanium dioxide by first-principle calculations

Alla V Balueva, Ilia N Dashevskiy, Dmitry S Lisovenko [...]

Proceedings of the Institution of Mechanical Engineers,Part L: Journal of Materials: Design and Applications

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