Computational Materials Science

Computational Materials Science

ISSNs: 0927-0256

Elsevier BV, Netherlands

Scopus rating (2023): CiteScore 6.5 SJR 0.741 SNIP 0.961

Journal

Journal Metrics
1 - 20 out of 57Page size: 20

Research Output

  1. 2023
  2. Published

    A DFT + U study on diffusion and aggregation behavior of He atoms in Li2TiO3

    Zhou, L., Deng, W. & Li, Y., Aug 2023, In: Computational Materials Science. 227, 112296.

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 3
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  3. 2022
  4. Published

    MEAM interatomic potential for thermodynamic and mechanical properties of lithium allotropes

    Qin, Z., Wang, R., Li, S., Wen, T., Yin, B. & Wu, Z., Nov 2022, In: Computational Materials Science. 214, 111706.

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 6
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  5. Atomistic characterisation of graphite oxidation and thermal decomposition mechanism under isothermal and Non-Isothermal heating scheme

    De Cachinho Cordeiro, I. M., Yuen, A. C. Y., Chen, T. B. Y., Wang, W., Yang, W., Chan, Q. N. & Yeoh, G. H., Jul 2022, In: Computational Materials Science. 210, 111458.

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 5
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  6. Conversion of stacking fault tetrahedra to bubbles in dual (Kr, He)-beam irradiated copper

    Annadanam, R. G. S., Fan, C., Niu, T., Zhang, X. & El-Azab, A., Jul 2022, In: Computational Materials Science. 210, 111437.

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 1
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  7. Published

    Tuning the strength-ductility synergy of nanograined Cu through nanotwin volume fraction

    Guo, X., Chai, G. Y., Weng, G. J., Zhu, L. L. & Lu, J., 15 Feb 2022, In: Computational Materials Science. 203, 111073.

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 2
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  8. 2021
  9. Published

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

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

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 49
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  10. Published

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

    Pei, Q.-X., 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 - Publication in refereed journal › peer-review

    Scopus citations: 28
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  11. A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 2. Potential development and properties prediction of ZnCl2-NaCl-KCl ternary salt for CSP

    Pan, G., Ding, J., Du, Y., Lee, D.-J. & Lu, Y., 1 Feb 2021, In: Computational Materials Science. 187, 110055.

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 38
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  12. 2020

  13. 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 - Publication in refereed journal › peer-review

    Scopus citations: 24
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  14. 2019
  15. 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 - Publication in refereed journal › peer-review

    Scopus citations: 18
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  16. 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 - Publication in refereed journal › peer-review

    Scopus citations: 2
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  17. 2018

  18. 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 - Publication in refereed journal › peer-review

    Scopus citations: 44
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  19. 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 - Publication in refereed journal › peer-review

    Scopus citations: 6
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  20. Published

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

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

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 10
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  21. Published

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

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

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 21
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  22. 2017
  23. 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.-M. L., Dec 2017, In: Computational Materials Science. 140, p. 356-366

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 37
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  24. 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 - Publication in refereed journal › peer-review

    Scopus citations: 8
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  25. 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 - Publication in refereed journal › peer-review

    Scopus citations: 63
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  26. 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 - Publication in refereed journal › peer-review

    Scopus citations: 5
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  27. 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 - Publication in refereed journal › peer-review

    Scopus citations: 13
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