Computational Materials Science

Computational Materials Science

ISSNs: 0927-0256

Elsevier BV, Netherlands

Scopus rating (2017): SJR 1.766 SNIP 1.251

Journal

Research Output

  1. 2018
  2. E-pub ahead of print

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

    Liang, X., Ng, S., Ding, N. & Wu, L. 10 May 2018 In : Computational Materials Science. 151, p. 214-221

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

  3. 2017
  4. 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

  5. Published

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

    Zhao, J., Liu, C., Inoue, A., Liaw, P., 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

    Scopus citations: 1
  6. 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

    Scopus citations: 2
  7. 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

    Scopus citations: 1
  8. 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., 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

    Scopus citations: 1
  9. 2016
  10. 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

    Scopus citations: 1
  11. 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

    Scopus citations: 1
  12. 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

    Scopus citations: 5
  13. Published

    Modeling the interfacial behavior of carbon nanotube fiber/polyethylene composites by molecular dynamics approach

    Lu, Y., Yang, Q., He, X. & Liew, K. 1 Mar 2016 In : Computational Materials Science. 114, p. 189-198

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

    Scopus citations: 5
  14. 2015
  15. Load sharing inside multi-layered graphene nanosheets under bending and tension

    Viet, N. V., Wang, Q. & Kuo, W. S. 1 Dec 2015 In : Computational Materials Science. 110, p. 62-70

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

    Scopus citations: 2
  16. Published

    First-principles calculation of the band structure, electronic states, and optical properties of Cr-doped ZnS double-wall nanotubes

    Huang, Y., Zhang, Z., Ma, F., Chu, P. K., Dong, C. & Wei, X. 15 Apr 2015 In : Computational Materials Science. 101, p. 1-7

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

    Scopus citations: 10
  17. Structural, anisotropic elastic and electronic properties of Sr-Zn binary system intermetallic compounds: A first-principles study

    Hu, W., Liu, Y., Li, D., Jin, H., Xu, Y., Xu, C. & Zeng, X. Mar 2015 In : Computational Materials Science. 99, p. 381-389

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

    Scopus citations: 6
  18. Mechanical, electronic and thermodynamic properties of C14-type AMg2 (A = Ca, Sr and Ba) compounds from first principles calculations

    Liu, Y., Hu, W., Li, D., Li, K., Jin, H., Xu, Y., Xu, C. & Zeng, X. 1 Feb 2015 In : Computational Materials Science. 97, p. 75-85

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

    Scopus citations: 19
  19. 2014
  20. Molecular separation with carbon nanotubes

    Arash, B. & Wang, Q. Jul 2014 In : Computational Materials Science. 90, p. 50-55

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

    Scopus citations: 5
  21. Published

    Design of 3D carbon nanotube-based nanostructures and prediction of their extra-strong mechanical properties under tension and compression

    Guo, S., Yang, Q., He, X. & Liew, K. 1 Apr 2014 In : Computational Materials Science. 85, p. 324-331

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

    Scopus citations: 4
  22. Published

    Tensile deformation properties of single crystal copper with nanotwins

    Chen, K., Shi, S. Q. & Lu, J. 15 Feb 2014 In : Computational Materials Science. 83, p. 269-276

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

    Scopus citations: 4
  23. A review on applications of carbon nanotubes and graphenes as nano-resonator sensors

    Wang, Q. & Arash, B. 2014 In : Computational Materials Science. 82, p. 350-360

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

    Scopus citations: 84
  24. First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf

    Hu, W., Liu, Y., Li, D., Zeng, X. & Xu, C. 2014 In : Computational Materials Science. 83, p. 27-34

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

    Scopus citations: 63
  25. Modeling of the atomic structure and electronic properties of amorphous GaN1-xAsx

    Bakir Kandemir, E., Gönül, B., Barkema, G. T., Yu, K. M., Walukiewicz, W. & Wang, L. W. 2014 In : Computational Materials Science. 82, p. 100-106

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

    Scopus citations: 7
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