Computational Materials Science

Computational Materials Science

ISSNs: 0927-0256

Elsevier BV, Netherlands

Scopus rating (2021): CiteScore 5.5

Journal

Journal Metrics
1 - 20 out of 51Page size: 20

Research Output

  1. 2021
  2. Published

    Effectively improving the accuracy of PBE functional in calculating the solid band gap via machine learning

    Wan, Z., Wang, Q., Liu, D. & Liang, J., Oct 2021, In: Computational Materials Science. 198, 110699.

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

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  3. Published

    A systematic study of interatomic potentials for mechanical behaviours of Ti-Al alloys

    Pei, Q., Jhon, M. H., Quek, S. S. & Wu, Z., 15 Feb 2021, In: Computational Materials Science. 188, 110239.

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 2
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  4. 2020

  5. First-principles investigation of interfacial stability, mechanical behavior and failure mechanism of β-SiC(1 1 1)/Al(1 1 1) interfaces

    Qiu, C., Su, Y., Chen, B., Yang, J., Li, Z., Ouyang, Q., Guo, Q. & 2 others, Xiong, D. & Zhang, D., 1 Apr 2020, In: Computational Materials Science. 175, 109608.

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 5
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  6. 2019
  7. Published

    Investigation on fracture of pre-cracked single-layer graphene sheets

    Liu, X., Bie, Z., Wang, J., Sun, L., Tian, M., Oterkus, E. & He, X., Mar 2019, In: Computational Materials Science. 159, p. 365-375

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 4
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  8. Migration mechanisms of interphase boundaries with irrational orientation relationships in massive transformations: A phase-field crystal study

    Huang, Y., Wang, J., Wang, Z., Li, J. & Guo, C., Mar 2019, In: Computational Materials Science. 159, p. 420-427

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 2
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  9. 2018

  10. Two-way design of alloys for advanced ultra supercritical plants based on machine learning

    Hu, X., Wang, J., Wang, Y., Li, J., Wang, Z., Dang, Y. & Gu, Y., Dec 2018, In: Computational Materials Science. 155, p. 331-339

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 14
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  11. Published

    Unusual vortex-like atomic motion observed for viscoelasticity in metallic glass

    Liu, X. D., Wang, T. Y., Ye, Y. F., Qiao, J. C. & Yang, Y., Dec 2018, In: Computational Materials Science. 155, p. 104-111

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 2
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  12. Published

    Trivacancy and Stone-Wales defected silicene for adsorption of small gas molecules

    Xiao, Y., Lu, X., Ng, S. P. & Wu, C. L., Nov 2018, In: Computational Materials Science. 154, p. 276-283

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 6
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  13. Published

    Thermal stability of NO on Ga-doped graphene and effect of external electric field

    Liang, X., Ng, S., Ding, N. & Wu, L., Aug 2018, In: Computational Materials Science. 151, p. 214-221

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 13
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  14. 2017
  15. Published

    Mechanical properties and failure behavior of hexagonal boron nitride sheets with nano-cracks

    Li, N., Ding, N., Qu, S., Liu, L., Guo, W. & Wu, C. L., Dec 2017, In: Computational Materials Science. 140, p. 356-366

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 18
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  16. Published

    Structural properties and energy analysis of ZrxCu92−xAl8 ternary metallic glasses

    Zhao, J., Liu, C. T., Inoue, A., Liaw, P. K., Chen, G. & Fan, C., Nov 2017, In: Computational Materials Science. 139, p. 260-265

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 4
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  17. Published

    Enhanced tribological properties of polymer composites by incorporation of nano-SiO2 particles: A molecular dynamics simulation study

    He, E., Wang, S., Li, Y. & Wang, Q., 15 Jun 2017, In: Computational Materials Science. 134, p. 93-99

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 23
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  18. Published

    Structural stability and deformation resistant analysis of borophene and graphene-filled calcium silicate for cement-based materials

    Yuan, J., Zhang, L. W. & Liew, K. M., 1 Jun 2017, In: Computational Materials Science. 133, p. 130-136

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 4
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  19. Published

    The electronic structure and optical absorption of rutile TiO2 with La and N dopants from first-principles calculation

    Lin, Y., Su, Y., Zhu, Y., Jiang, Z., Shi, H., Ding, X., Zhang, X. & 2 others, Zhu, H. & Zhang, R., 15 Apr 2017, In: Computational Materials Science. 131, p. 178-186

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 8
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  20. Size effects of shear deformation response for nano-single crystals examined by the phase-field-crystal model

    Zhou, W., Wang, J., Wang, Z., Zhang, Q., Guo, C., Li, J. & Guo, Y., 1 Feb 2017, In: Computational Materials Science. 127, p. 121-127

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 5
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  21. 2016
  22. Published

    First-principles prediction of structural, mechanical and magnetic properties in Ni2MnAl

    Yang, S., Kong, Y., Du, Y., Shen, L. & Shen, Y., 1 Oct 2016, In: Computational Materials Science. 123, p. 52-58

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 9
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  23. A density functional theory study for the adsorption of various gases on a caesium-exchanged trapdoor chabazite

    Shang, J., Li, G., Webley, P. A. & Liu, J. Z., 1 Sep 2016, In: Computational Materials Science. 122, p. 307-313

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 11
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  24. Existence and forming mechanism of metastable phase in crystallization

    Huang, Y., Wang, J., Wang, Z., Li, J., Guo, C., Guo, Y. & Yang, Y., Sep 2016, In: Computational Materials Science. 122, p. 167-176

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 3
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  25. Published

    Structures and electronic properties of vacancies at the interface of hybrid graphene/hexagonal boron nitride sheet

    Ding, N., Lei, Y., Chen, X., Deng, Z., Ng, S. & Wu, C. L., 1 May 2016, In: Computational Materials Science. 117, p. 172-179

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 18
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  26. Alloying Mg with Gd and Y: Increasing both plasticity and strength

    Tang, L., Liu, W., Ding, Z., Zhang, D., Zhao, Y., Lavernia, E. J. & Zhu, Y., 1 Apr 2016, In: Computational Materials Science. 115, p. 85-91

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

    Scopus citations: 28
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