Computational Materials Science

Research outputs

  1. 2019
  2. Published

    Ewald summation for ferroelectric perovksites with charges and dipoles

    Wang, D., Liu, J., Zhang, J., Raza, S., Chen, X. & Jia, C. L., 1 May 2019, In : Computational Materials Science. 162, p. 314-321 8 p.

    Research output: Contribution to journalReview ArticleScientificpeer-review

  3. Published

    Oxidation states of binary oxides from data analytics of the electronic structure

    Posysaev, S., Miroshnichenko, O., Alatalo, M., Le, D. & Rahman, T. S., 15 Apr 2019, In : Computational Materials Science. 161, p. 403-414 12 p.

    Research output: Contribution to journalArticleScientificpeer-review

  4. 2016
  5. Published

    Modeling of complex ternary structures: Cu-Ni-Pd alloys via first-principles

    Teeriniemi, J., Taskinen, P. & Laasonen, K., 1 Apr 2016, In : Computational Materials Science. 115, (1), p. 202-207 6 p.

    Research output: Contribution to journalArticleScientificpeer-review

  6. 2015
  7. Published

    Elasticity and Debye temperature of defected fcc crystals (AlCu3, Al, Cu): Molecular dynamics and first-principles calculations

    Romanowski, B., Chrobak, D., Raisanen, J. & Nowak, R., 2015, In : Computational Materials Science. 109, November 2015, p. 194-199

    Research output: Contribution to journalArticleScientificpeer-review

  8. 2014
  9. Published

    A method to quantitatively upscale the damage initiation of dual-phase steels under various stress states from microscale to macroscale

    Lian, J., Yang, H., Vajragupta, N., Münstermann, S. & Bleck, W., 1 Nov 2014, In : Computational Materials Science. 94, C, p. 245-257 13 p.

    Research output: Contribution to journalArticleScientificpeer-review

  10. Published

    The modeling scheme to evaluate the influence of microstructure features on microcrack formation of DP-steel: The artificial microstructure model and its application to predict the strain hardening behavior

    Vajragupta, N., Wechsuwanmanee, P., Lian, J., Sharaf, M., Münstermann, S., Ma, A., Hartmaier, A. & Bleck, W., 1 Nov 2014, In : Computational Materials Science. 94, C, p. 198-213 16 p.

    Research output: Contribution to journalArticleScientificpeer-review

  11. Published

    Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study

    Airiskallio, E., Nurmi, E., Väyrynen, I. J., Kokko, K., Ropo, M., Punkkinen, M. P. J., Johansson, B. & Vitos, L., 2014, In : Computational Materials Science. 92, p. 135-140 6 p.

    Research output: Contribution to journalArticleScientificpeer-review

  12. 2012
  13. Published

    Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: Methodology and applications

    Grånäs, O., Marco, I. D., Thunström, P., Nordström, L., Eriksson, O., Björkman, T. & Wills, J., 2012, In : Computational Materials Science. 55, p. 295-302

    Research output: Contribution to journalArticleScientificpeer-review

  14. 2010
  15. Published

    Simulation of dynamic recrystallization in solder interconnections during thermal cycling

    Li, J., Xu, H., Mattila, T. T., Kivilahti, J. K., Laurila, T. & Paulasto-Kröckel, M., 2010, In : Computational Materials Science. 50, 2, p. 690-697

    Research output: Contribution to journalArticleScientificpeer-review

  16. 2009
  17. Published

    Elastic properties of lamellar T:-Al alloys

    Gasik, M., 2009, In : Computational Materials Science. 47, p. 206-212

    Research output: Contribution to journalArticleScientificpeer-review

  18. 2008
  19. Published

    Two computational methods for describing size selected nanocluster growth and obtaining accurate cluster size distributions

    Pirkkalainen, K., Riekki, K. A. & Koponen, I. T., 1 Aug 2008, In : Computational Materials Science. 43, 2, p. 325-336 12 p.

    Research output: Contribution to journalArticleScientificpeer-review

  20. 2006
  21. Published

    Thermodynamic-kinetic model for the simulation of solidification in binary copper alloys and calculation of thermophysical properties

    Miettinen, J., 2006, In : Computational Materials Science. 36, 4, p. 367-380

    Research output: Contribution to journalArticleScientificpeer-review

  22. 2005
  23. Published

    First principles calculation study of multi-silicon doped fullerenes

    Matsubara, M., Massobrio, C. & Parlebas, J. C., 2005, In : Computational Materials Science. 33, p. 237-243

    Research output: Contribution to journalArticleScientificpeer-review

  24. 2004
  25. Published

    Interaction effects in superconductor normal quantum dot superconductor structures

    Engström, K., Kinaret, J., Shekhter, R., Saarikoski, H. & Puska, M., May 2004, In : Computational Materials Science. 30, 1-2, p. 21-26 6 p.

    Research output: Contribution to journalArticleScientificpeer-review

  26. 2002
  27. Published

    Density-functional study of DX centers in CdF_(2)

    Pinto, H. & Nieminen, R. M., 2002, In : Computational Materials Science. 25

    Research output: Contribution to journalArticleScientificpeer-review

  28. Published

    Stress evolution in graded materials during densification by sintering process

    Zhang, B. & Gasik, M., 2002, In : Computational Materials Science. 25, 1-2, p. 264-271

    Research output: Contribution to journalArticleScientificpeer-review

  29. 2001
  30. Published

    Thermodynamic-kinetic simulation of solidification in binary fcc copper alloys with calculation of thermophysical properties

    Miettinen, J., 2001, In : Computational Materials Science. 22, p. 240-260

    Research output: Contribution to journalArticleScientificpeer-review

  31. 2000
  32. Published

    Point defects in silicon, first-principles calculations

    Puska, M. J., Jun 2000, In : Computational Materials Science. 17, 2-4, p. 365-373 9 p.

    Research output: Contribution to journalArticleScientificpeer-review

  33. Published

    A constitutive model and FE simulation for the sintering process of powder compacts

    Gasik, M. & Zhang, B., 2000, In : Computational Materials Science. 18, p. 93-101

    Research output: Contribution to journalArticleScientificpeer-review

  34. Published

    Simulations of crack initiation in silicon

    Mäki-Jaskari, M., Kaski, K. & Kuronen, A., 2000, In : Computational Materials Science. 17, p. 336-342 7 p.

    Research output: Contribution to journalArticleScientificpeer-review

  35. 1998
  36. Published

    Possible n-type dopants in diamond and amorphous carbon

    Pöykkö, S., Kaukonen, M., Puska, M. J. & Nieminen, R. M., Feb 1998, In : Computational Materials Science. 10, 1-4, p. 351-355 5 p.

    Research output: Contribution to journalArticleScientificpeer-review

  37. Published

    Micromechanical modelling of functionally graded materials

    Gasik, M., 1998, In : Computational Materials Science. 13, p. 42-55

    Research output: Contribution to journalArticleScientificpeer-review

  38. 1997
  39. Published

    Quantum-chemical simulations of free and boundhole polarons in corondum crystal

    Zhukovskii, Y. F., Kotomin, E. A., Nieminen, R. M. & Stashans, A., 1997, In : Computational Materials Science. 7, p. 285-294

    Research output: Contribution to journalArticleScientificpeer-review

  40. 1994
  41. Published

    Evaluation of properties of W-Cu functional gradient materials by micromechanical model

    Gasik, M. & Lilius, K., 1994, In : Computational Materials Science. 3, p. 41-49

    Research output: Contribution to journalArticleScientificpeer-review

  42. Published

    Materials, complexity and computing

    Nieminen, R., 1994, In : Computational Materials Science. 2, p. 3-

    Research output: Contribution to journalArticleScientificpeer-review

ID: 211187