Computational Materials Science

Computational Materials Science

ISSNs: 0927-0256

Elsevier BV, Netherlands

Scopus rating (2021): CiteScore 5.5

Journal

Journal Metrics

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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-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 journalpeer-review

    Scopus citations: 28
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