Modelling publications

Here you will find a list of the publications related to the theoretical study carried out at the Modelling Laboratory of NAFUMA group.

73. Crystal Structures of Aluminum based Hydrides. Vajeeston, Ponniah; Fjellvåg, Helmer. Emerging Materials Research 2015; Volum 4.(2) s.192-217.

72. Hydrogen storage properties of –Mg(BH₄)₂ modified by MoO₃ and TiO₂. Saldan, Ivan; Frommen, Christoph; Llamas-Jansa, Isabel; Kalantzopoulos, Georgios N.; Hino, Satoshi; Arstad, Bjørnar; Heyn, Richard H.; Zavorotynska, Olena; Deledda, Stefano; Sørby, Magnus Helgerud; Fjellvåg, Helmer; Hauback, Bjørn. International journal of hydrogen energy 2015 ;Volum 40.(36) s.12286-12293.

71. Thermal stability of photovoltaic a-Si:H determined by neutron reflectometry. Qviller, Atle Jorstad; Dennison, A.J.C.; Haug, Halvard; You, Chang Chuan; Hasle, Ida Margrete; Østreng, Erik; Fjellvåg, Helmer; Vorobiev, A.; Hjorvarsson, B; Marstein, Erik Stensrud; Frommen, Christoph; Hauback, Bjørn. Applied Physics Letters 2014 ;Volum 105.(23)

70. Revised electronic structure, Raman and IR studies of AB₂H₂ and ABCH (A = Sr, Ba; B = Al, Ga; C = Si, Ge) phases. Vajeeston, Ponniah; Fjellvåg, Helmer. RSC Adv.

69. Structural and spectroscopic characterization of potassium fluoroborohydrides. Heyn, Richard H; Saldan, Ivan; Sørby, Magnus Helgerud; Frommen, Christoph; Arstad, Bjørnar; Bouzga, Aud Mjærum; Fjellvåg, Helmer; Hauback, Bjørn. Physical Chemistry, Chemical Physics - PCCP 2013 ;Volum 15.(27) s. 11226-11230ances 2014 ;Volum 4.(1) s. 22-31.

68. MgH₂ in Carbon Scaffolds: A Combined Experimental and Theoretical Investigation. Vajeeston, Ponniah; Sartori, Sabrina; Ravindran, Ponniah; Knudsen, Kenneth; Hauback, Bjørn; Fjellvåg, Helmer. The Journal of Physical Chemistry C 2012; Volum 116.(40) s. 21139-21147.

67. Influence of Crystal Structure of Bulk Phase on the Stability of Nanoscale Phases: Investigation on MgH₂ Derived Nanostructures. Vajeeston, Ponniah; Ravindran, P; Fichtner, M.; Fjellvåg, Helmer. The Journal of Physical Chemistry C 2012; Volum 116.(35) s. 18965-18972.

66. Oxide Coating of Alumina Nanoporous Structure Using ALD to Produce Highly Porous Spinel. Rauwel, Protima; Walmsley, John; Frogner, Heidi Berge; Rytter, Erling; Fjellvåg, Helmer; Rauwel, Erwan Yann; Nilsen, Ola. Chemical Vapor Deposition 2012; Volum 18.(10-12) s. 315-325.

65. Prediction of crystal structure, lattice dynamical, and mechanical properties of CaB₂H₂. Vajeeston, Ponniah; Ravindran, Ponniah; Hauback, Bjørn; Fjellvåg, Helmer. International journal of hydrogen energy 2011; 36.(16) s.10149-10158.

64. Phonon, IR, and Raman Spectra, NMR Parameters, and Elastic Constant Calculations for AlH₃ Polymorphs. Vajeeston, Ponniah; Ravindran, Ponniah; Fjellvåg, Helmer. Journal of Physical Chemistry A 2011;Volum 115.(39) s.10708-10719.

63. Stability enhancement by particle size reduction in AlH₃. Vajeeston, Ponniah; Ravindran, Ponniah; Fjellvåg, Helmer. Journal of Alloys and Compounds 2011 ;Volum 509. s.S662-S666.

62. Synthesis, crystal structure, and thermal properties of the first mixed-metal and anion-substituted rare earth borohydride LiCe(BH₄)₃Cl. Frommen, Christoph; Sørby, Magnus Helgerud; Ravindran, Ponniah; Vajeeston, Ponniah; Fjellvåg, Helmer; Hauback, Bjørn. Journal of Physical Chemistry C 2011; 115(47), 23591-602.

61. Nano-phases of NaBH₄ and KBH₄. Vajeeston P; Ravindran P; Fjellvåg H. Journal of nanoscience and nanotechnology (2011), 11(3), 1929-34.

60. An in-situ neutron diffraction study of the thermal disproportionation of the Zr₂FeD₅ system. Pitt, M. P.; Pitt, L. K. W.; Fjellvåg, H.; Hauback, B. C. J Alloys Compounds (2011), 509(18), 5515-24.

59. Nanostructures of LiBH₄: a density-functional study. Vajeeston, Ponniah; Ravindran, Ponniah; Fjellvåg, Helmer. Nanotechnology (2009); 20(27) 275704.

58. A semi-empirical approach to accurate standard enthalpies of formation for solid hydrides. Klaveness, A.; Fjellvåg, H.; Kjekshus, A.; Ravindran, P.; Swang, O. Journal of Alloys and Compounds (2009), 469(1-2), 617-622.

57. Hydride formation in ball-milled and cryomilled Mg-Fe powder mixtures. Riktor, Marit D.; Deledda, Stefano; Herrich, Monika; Gutfleisch, Oliver; Fjellvåg, Helmer; Hauback, Bjorn C. Materials Science & Engineering, B (2009), 158(1-3), 19-25.

56. Reverse Monte Carlo investigation of the temperature dependent deuterium distribution in ZrCr₂D₄. Sørby, M. H.; Mellergard, A.; Hauback, B. C.; Fjellvåg, H.; Delaplane, R. G. Journal of Alloys and Compounds (2008), 457(1-2), 225-232.

55. Magnetic-instability-induced giant magnetoelectric coupling. Ravindran, Ponniah; Vidya, Ravindran; Eriksson, Olle; Fjellvåg, Helmer. Advanced Materials (2008), 20(7), 1353-1356.

54. Novel High Pressure Phases of β-AlH₃: A Density-Functional Study. Vajeeston, P.; Ravindran, P.; Fjellvåg, H. Chemistry of Materials (2008), 20(19), 5997-6002.

53. Theoretical investigations on low energy surfaces and nanowires of MgH₂. Vajeeston, P.; Ravindran, P.; Fjellvåg, H. Nanotechnology (2008), 19(27), 275704/1-275704/6.

52. Crystal chemistry and metal-hydrogen bonding in anisotropic and interstitial hydrides of intermetallics of rare earth (R) and transition metals (T), RT₃ and R₂T₇. Yartys, Volodymyr A.; Vajeeston, Ponniah; Riabov, Alexander B.; Ravindran, Ponniah; Denys, Roman V.; Maehlen, Jan Petter; Delaplane, Robert G.; Fjellvåg, Helmer. Zeitschrift fuer Kristallographie (2008), 223(10), 674-689.

51. Structural phase stability studies on MBeH₃ (M = Li, Na, K, Rb, Cs) from density functional calculations. Vajeeston P.; Ravindran P.; Fjellvåg H. Inorganic chemistry (2008), 47(2), 508-14.

50. First-principles investigations of the MMgH₃ (M = Li, Na, K, Rb, Cs) series. Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H. J. of Alloys and Compounds (2008), 450(1-2), 327-337.

49. A new series of high hydrogen content hydrogen-storage materials - A theoretical prediction. Vajeeston, Ponniah; Ravindran, Ponniah; Fjellvåg, Helmer. J. Alloys and Compounds 2007;446:44-47.

48. Structure and bonding in BAlH5 (B = Be, Ca, Sr) from first-principle calculations. Klaveness, Arne; Vajeeston, Ponniah; Ravindran, Ponniah; Fjellvåg, Helmer; Kjekshus, Arne. Journal of Alloys and Compounds 2007;433.

47. Phase stability, electronic structure, and optical properties of indium oxide polytypes. Karazhanov, Smagul; Ravindran, Ponniah; Vajeeston, Ponniah; Ulyashin, A; Finstad, Terje; Fjellvåg, Helmer. Physical Review B. Condensed Matter and Materials Physics 2007;76(7).

46. Electronic structure and optical properties of ZnX (X=O, S, Se, Te): A density functional study. Karazhanov, S. Zh.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H.; Svensson, B. G. Physical Review B: Condensed Matter and Materials Physics (2007), 75(15), 155104/1-155104/14.

45. Structural phase stability and bonding behavior of BAlH5 (B=Mg,Ba) from first-principles calculations. Klaveness, A.; Vajeeston, P.; Ravindran, P.; Fjellvåg, H.; Kjekshus, A. Physical Review B: 2006, 73(9), 094122/1-7.

44. Structural stability and pressure-induced phase transitions in MgH₂. Vajeeston,P; Ravindran, P.; Hauback, B. C.; Fjellvåg, H.; Kjekshus, A.; Furuseth, S.; Hanfland, M. Physical Review B: Condensed Matter and Materials Physics (2006), 73(22), 224102/1-8.

43. High hydrogen content complex hydrides: A density-functional study. Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H. Applied Physics Letters 2006, 89(7), 071906/1-3.

42. Modeling of hydrogen storage materials by density-functional calculations. Ravindran, P.; Vajeeston, P.; Vidya, R.; Fjellvåg, H.; Kjekshus, A. J. of Power Sources (2006), 159(1), 88-99.

41. In situ powder synchrotron and neutron diffraction study of Zr₂Ni deuterides. Sørby, Magnus Helgerud; Fjellvåg, Helmer; Hauback, Bjørn. Journal of Alloys and Compounds 2005;394:107-115.

40. Theoretical modeling of hydrogen storage materials; Prediction of structure, chemical bond character, and high pressure behaviour. Vajeeston, P; Ravindran, P; Kjekshus, Arne; Fjellvåg, Helmer. Journal of Alloys and Compounds 2005;dec 8:377-383.

39. The crystal structure of KAlD₄. Hauback, Bjørn; Brinks, HW; Heyn, RH; Blom, Richard; Fjellvåg, Helmer. Journal of Alloys and Compounds 2005;394:35-38.

38. Pressure-induced phase transitions of LiAlD₄ system. Fjellvåg, Helmer. Physical Review B 2005.

37. Comment on 'Structural stability and electronic structure for Li₃AlH₆' - Reply. Vajeeston, Ponniah; Ravindran, Ponniah; Kjekshus, Arne; Fjellvåg, Helmer. Physical Review B 2005;7159.

36. First-principles investigations of aluminum hydrides: M₃AIH₆ (M=Na,K). Vajeeston, Ponniah; Ravindran, Ponniah; Kjekshus, Arne; Fjellvåg, Helmer. Physical Review B 2005;71.

35. Site preference of hydrogen in metal, alloy and intermetallic frameworks. Vajeeston, P; Vidya, R.; Fjellvåg, Helmer. Europhysics letters 2005;nov:569-575.

34. Structural stability of alkali boron tetrahydrides ABH₄ (A = Li, Na, K, Rb, Cs) from first principle calculation. Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H. Journal of Alloys and Compounds (2005), 387(1-2), 97-104.

33. Search for metal hydrides with short hydrogen-hydrogen separation: Ab initio calculations. Vajeeston, P.; Ravindran, P.; Fjellvåg, H.; Kjekshus, A. Physical Review B: Condensed Matter and Materials Physics (2004), 70(1), 014107/1-014107/12.

32. Chemical-bonding and high-pressure studies on hydrogen-storage materials. Ravindran, P.; Vajeeston, P.; Fjellvåg, H.; Kjekshus, A. Computational Materials Science (2004), 30(3-4), 349-357.

31. Structural stability and electronic structure for Li₃AlH₆. Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H. Physical Review B: (2004), 69(2), 020104/1-020104/4.

30. Diffraction studies of alanates. Brinks, H. W.; Hauback, B. C.; Blanchard, D.; Jensen, C. M.; Fichtner, M.; Fjellvåg, H. Advanced Materials for Energy Conversion II, Proceedings of a Symposium held during the TMS Annual Meeting, 2nd, Charlotte, NC, United States, Mar. 14-18, 2004 (2004), Meeting Date 2004, 197-204.

29. Huge-pressure-induced volume collapse in LiAlH₄ and its implications to hydrogen storage. Vajeeston, P.; Ravindran, P.; Vidya, R.; Fjellvåg, H.; Kjekshus, A. Physical Review B: (2003), 68(21), 212101/1-212101/4.

28. Magnetic properties of Ca-doped SrRuO3 from full-potential calculations., Vidya, R.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H.; Hauback, B. C. Journal of Solid State Chemistry (2004), 177(1), 146-158.

27. Crystal structure of KAlH4 from first principle calculations. Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H. Journal of Alloys and Compounds (2004), 363(1-2), L7-L11.

26. Reverse Monte Carlo investigation of the short-range order in α-VD0.8. Sørby, M. H.; Mellergard, A.; Delaplane, R. G.; Wannberg, A.; Hauback, B. C.; Fjellvåg, H. Journal of Alloys and Compounds (2004), 363(1-2), 209-216.

25. Structural stability of BeH₂ at high pressures. Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H. Applied Physics Letters (2004), 84(1), 34-36.

24. The decomposition of LiAlD4 studied by in-situ X-ray and neutron diffraction. Brinks, H. W.; Hauback, B. C.; Norby, P.; Fjellvåg, H. Journal of Alloys and Compounds (2003), 351(1-2), 222-227.

23. Short hydrogen-hydrogen separation in RNiInH_1.333 (R=La, Ce, Nd). Vajeeston, P.; Ravindran, P.; Vidya, R.; Kjekshus, A.; Fjellvåg, H.; Yartys, V. A. Physical Review B: (2003), 67(1), 014101/1-014101/11.

22. Pressure-induced phase of NaAlH₄: A potential candidate for hydrogen storage. Vajeeston, P.; Ravindran, P.; Vidya, R.; Fjellvåg, H.; Kjekshus, A. Applied Physics Letters (2003), 82(14), 2257-2259.

21. Accurate structure of LiAlD₄ studied by combined powder neutron and X-ray diffraction. Hauback, B. C.; Brinks, H. W.; Fjellvåg, H. Journal of Alloys and Compounds (2002), 346(1-2), 184-189.

20. Antiferromagnetic vs. ferromagnetic interactions and spin-glass-like behavior in ruthenates. Ravindran, P.; Vidya, R.; Vajeeston, P.; Kjekshus, A.; Fjellvåg, H.; Hauback, B. C. Solid State Communications (2002), 124(8), 293-298.

19. Pressure-induced structural transition in MgH₂. Vajestoon, P., Ravindran, P., Kjekshus, A. and Fjellvåg, H. Phys. Rev. Lett. 89 (2002)175506 (1-4).

18. Violation of the 2Å rule for metal hydrides. Ravindran, P., Vajeeston, P., Vidya, R., Kjekshus, A. and Fjellvåg, H. Physical Review Letters (2002), 89(10), 106403/1-106403/4.

17. The magnetic structure of TbNiSiD_1.78. Brinks, H. W., Yartys, V. A., Hauback, B. C., Fjellvåg, H. and Ouladdiaf, B. J. Alloys Comp. 340 (2002) 62-66.

16. Orthorhombic NdNiSnD with filled TiNiSi-type structure. Yartys, V. A. Olavesen. T., Hauback, B. C. and Fjellvåg, H. Journal of Alloys and Compounds 336 (2002) 181–186.

15. Short hydrogen-hydrogen separations in novel intermetallic hydrides, RE₃Ni₃In₃D₄ (RE=La, Ce and Nd). Yartys, V.A., Denys, R.V., Hauback, B.C., Fjellvåg, H., Bulyk, I.I., Kalychak, Ya. M. J. Alloys Comp. 330 (2002) 132-140.

14. Hexagonal LaNiSnD₂ with a filled ZrBeSi-type structure. Yartys, V. A., Olavesen, T., Hauback, B. C., Fjellvåg, H. and Brinks, H.W. J. Alloys Comp. 330 (2002) 141-145.

13. Structure and magnetic properties of TbNiAl-based deuterides. Brinks, H. W., Yartys, V. A., Hauback, B. C. and Fjellvåg, H. J. Alloys Comp. 330 (2002) 169-174.

12. Electronic structure and bonding studies on Th2Al and Th2AlH4. Vajestoon, P., Vidya, R., Ravindran, P., Kjekshus, A. and Fjellvåg, H. Phys. Rev. B 65 (2002) art.nb. 075101lvåg, H. J. Alloy. Comp. 336 (2002) 181-186.

11. Large magneto- crystalline anisotropy in bilayer transition metal compounds from first-principles, full potential calculations. Ravindran, P., Kjekshus, A., Fjellvåg, H., James, P., Nordström, L., Johansson, B. and Eriksson, O. Phys Rev. B 6314 (2001) 4409.

10. Crystal structure of Th2Al deuterides. Sørby, M.H., Fjellvåg, H., Hauback, B.C., Maeland, A.J., Yartys, V.A. J. Alloys and Compounds 309 (2000) 154-164.

9. The magnetic structure of TbNiAlD_1.1. Brinks, H.W., Yartys, V.A., Hauback, B.C., Fjellvåg, H., Yvon, K., Gingl, F., Vogt, T. J. Alloys and Compounds 311 (2000) 114-119.

8. Neutron diffraction studies of Zr-containing intermettalic hydrides with ordered hydrogen sublattice. V. Orthorhombic Zr₃CoD_6.9 with filled Re2B-type structure. Riabov, A. B., Yartys, V. A., Fjellvåg, H., Hauback, B. C. and Sørby, M. H. J. Alloy Comp. 296 (2000) 312-316.

7. Neutron diffraction studies of Zr-containing intermettalic hydrides with ordered hydrogen sublattice. IV. Hexagonal Zr₆FeAl₂Dx (x = 1.3 and 5.6) with partially filled Fe₂P-type structure. Yartys, V. A., Fjellvåg, H. and Hauback, B. C. J. Alloy Comp. 290 (1999) 159-165.

6. The structures of hydride phases in the Ti₃Al/H system. Maeland, A. J., Hauback, B., Fjellvåg, H. and Sørby, M. Int. J. Hydrogen Energy 24 (1999) 163-168.

5. Neutron diffraction studies of Zr-containing intermettalic hydrides with ordered hydrogen sublattice. III. Orthorhombic Zr3FeDx (x = 1.3, 2.5 and 5.0) with partially filled Re3B-type stucture.Yartys, V. A., Fjellvåg, H., Hauback, B. C., Riabov, A. B. and Sørby, M. H. J. Alloy Comp. 287 (1999) 189 –194.

4. Crystal and magnetic structure of TbNiAl-based deuterides, TbNiAlD0.30 and TbNiAlD1.04, studied by neutron diffraction and synchrotron radiation. Hauback, B. C., Fjellvåg, H., Pålhaugen, L., Yartys, V. A. and Yvon, K. J. Alloy Comp. 293-295 (1999) 178-184.

3. Hydrogen ordering and H-induced phase transformations in Zr-based intermetallic hydrides. Yartys, V. A., Fjellvåg, H., Harris, I. R., Hauback, B. C., Riabov, A. B., Sørby, M. H. and Zavaliy, I. Yu. J. Alloy Comp. 293-295 (1999) 74-87.

2. Neutron diffraction study of Zr-Fe hydrides with ordered hydrogen sublattice. II. Crystal structure of Zr₃FeD₇. Yartys, V., Fjellvåg, H., Hauback,B. C., A. B. Riabov and M. Sørby J. Alloys and Compounds 278 (1998) 252 – 259.

1. Neutron diffraction study of Zr-Fe hydrides with ordered hydrogen sublattice. I. Crystal structure of Zr₂FeD₅. Yartys, V., Fjellvåg, H., Hauback,B. C. and Riabov, A. B. J. Alloys and Compounds 274 (1998) 217-221.

Published Sep. 8, 2017 11:21 AM - Last modified Oct. 4, 2017 10:06 AM