• [Bochkarev2016] A. S. Bochkarev, M. N. Popov, V. I. Razumovskiy, J. Spitaler and P. Puschnig, "Ab initio study of Cu impurity diffusion in bulk TiN", Phys. Rev. B 94 (2016), p. 104303
• [Chakraborty2010] M. Chakraborty, J. Spitaler, P. Puschnig and C. Ambrosch-Draxl, "ATAT@WIEN2k: An interface for cluster expansion based on the linearized augmented planewave method", Comp. Phys. Comm. 181 (2010), p. 913-920
• [Dengg2016] T. Dengg, L. Romaner, V. Razumovskiy, P. Puschnig and J. Spitaler, “Thermal expansion coeffcient of WRe alloys from first principles”, to be submitted
• [Ding2014] H. Ding, V. I. Razumovskiy and M. Asta, "Self diffusion anomaly in ferromagnetic metals: A density-functional-theory investigation of magnetically ordered and disordered Fe and Co", Acta Materialia 70 (2014), p. 130 – 136
• [Gorbatov2013] O. I. Gorbatov, I. K. Razumov, Y. N. Gornostyrev, V. I. Razumovskiy, P. A. Korzhavyi and A. V. Ruban, "Role of magnetism in Cu precipitation in alpha-Fe", Phys. Rev. B 88 (2013), p. 174113
• [He2016] S. He, P. Peng, O. I. Gorbatov and A. V. Ruban, "Effective interactions and atomic ordering in Ni-rich Ni-Re alloys", Phys. Rev. B 94 (2016), p. 024111
• [Muehlbacher2015] M. Mühlbacher, A. S. Bochkarev, F. Mendez-Martin, B. Sartory, L. Chitu, M. N. Popov, P. Puschnig, J. Spitaler, H. Ding, N. Schalk, J. Lu, L. Hultman and C. Mitterer, "Cu diffusion in single-crystal and polycrystalline TiN barrier layers: A high-resolution experimental study supported by first-principles calculations", Journal of Applied Physics 118 (2015), p. 085307
• [Povoden-Karadeniz2015] E. Povoden-Karadeniz, P. Lang, F. Moszner, S. Pogatscher, A. Ruban, P. Uggowitzer and E. Kozeschnik, "Thermodynamics of Pd-Mn phases and extension to the Fe-Mn-Pd system", Calphad 51 (2015), p. 314 - 333
• [Razumovskiy2011] V. I. Razumovskiy, A. V. Ruban and P. A. Korzhavyi, "Effect of Temperature on the Elastic Anisotropy of Pure Fe and Fe_0.9Cr_0.1 Random Alloy", Phys. Rev. Lett. 107 (2011), p. 205504
• [Razumovskiy2014] V. Razumovskiy, A. Ruban, J. Odqvist, D. Dilner and P. Korzhavyi, "Effect of carbon vacancies on thermodynamic properties of TiC-ZrC mixed carbides", Calphad 46 (2014), p. 87 – 91
• [Razumovskiy2015] V. Razumovskiy, M. Popov, H. Ding and J. Odqvist, "Formation and interaction of point defects in group IVb transition metal carbides and nitrides", Computational Materials Science 104 (2015), p. 147 – 154
• [Ruban2012] A. V. Ruban and V. I. Razumovskiy, "First-principles based thermodynamic model of phase equilibria in bcc Fe-Cr alloys", Phys. Rev. B 86 (2012), p. 174111
• [Ruban2016] A. V. Ruban, "Thermal vacancies in random alloys in the single-site mean-field approximation", Phys. Rev. B 93 (2016)
• [Sax2015] C. R. Sax, B. Schönfeld and A. V. Ruban, "Effect of magnetism and atomic order on static atomic displacements in the Invar alloy Fe-27 at.% Pt", Phys. Rev. B 92 (2015), p. 054205
• [Yeddu2012] H. K. Yeddu, V. I. Razumovskiy, A. Borgenstam, P. A. Korzhavyi, A. V. Ruban and J. Agren, "Multi-length scale modeling of martensitic transformations in stainless steels", ACTA MATERIALIA 60 (2012), p. 6508-6517

Mechanische Eigenschaften

• [ElaStic]
• [Golesorkhtabar2013] R. Golesorkhtabar, P. Pavone, J. Spitaler, P. Puschnig and C. Draxl, "ElaStic: A tool for calculating second-order elastic constants from first principles", Computer Physics Communications 184 (2013), p. 1861 – 1873
• [Gorbatov2013a] O. I. Gorbatov, I. K. Razumov, Y. N. Gornostyrev, V. I. Razumovskiy, P. A. Korzhavyi and A. V. Ruban, "Role of magnetism in Cu precipitation in alpha-Fe", Phys. Rev. B 88 (2013), p. 174113
• [Li2012] H. Li, S. Wurster, C. Motz, L. Romaner, C. Ambrosch-Draxl and R. Pippan, "Dislocation-core symmetry and slip planes in tungsten alloys: Ab initio calculations and microcantilever bending experiments", Acta Materialia 60 (2012), p. 748
• [Li2016] H.Li, C. Draxl, S. Wurster, R. Pippan and L. Romaner,   “Impact of d-band filling on the brittleness of bcc transition metals: The case of tantalum-tungsten alloys investigated by density-functional theory”, accepted by Modelling Simul. Mater. Sci. Eng
• [Razumovskiy2011a] V. I. Razumovskiy, A. V. Ruban and P. A. Korzhavyi, "Effect of Temperature on the Elastic Anisotropy of Pure Fe and Fe_0.9Cr_0.1 Random Alloy", Phys. Rev. Lett. 107 (2011), p. 205504
• [Razumovskiy2014] V. Razumovskiy, A. Ruban, J. Odqvist, D. Dilner and P. Korzhavyi, "Effect of carbon vacancies on thermodynamic properties of TiC-ZrC mixed carbides", Calphad 46 (2014), p. 87 - 91
• [Razumovskiy2015] V. Razumovskiy, M. Popov, H. Ding and J. Odqvist, "Formation and interaction of point defects in group IVb transition metal carbides and nitrides", Computational Materials Science 104 (2015), p. 147 - 154
• [Razumovskiy2015b] V. Razumovskiy and G. Ghosh, "A first-principles study of cementite (Fe3C) and its alloyed counterparts: Structural properties, stability, and electronic structure", Computational Materials Science 110 (2015), p. 169 - 181
• [Razumovskiy2016] V. I. Razumovskiy, A. Reyes-Huamantinco, P. Puschnig and A. V. Ruban, "Effect of thermal lattice expansion on the stacking fault energies of fcc Fe and Fe75Mn25 alloy", Phys. Rev. B 93 (2016), p. 054111
• [Reyes-Huamantinco2012] A. Reyes-Huamantinco, P. Puschnig, C. Ambrosch-Draxl, O. E. Peil and A. V. Ruban, "Stacking-fault energy and anti-Invar effect in Fe-Mn alloy from first principles", Phys. Rev. B 86 (2012), p. 060201
• [Romaner2010] L. Romaner, C. Ambrosch-Draxl and R. Pippan, "Effect of Rhenium on the Dislocation Core Structure in Tungsten", Phys. Rev. Lett. 104 (2010), p. 195503
• [Romaner2014] L. Romaner, V. Razumovskiy and R. Pippan, "Core polarity of screw dislocations in Fe-Co alloys", Philosophical Magazine Letters 0 (2014), p. 1-8
• [SFE-Tool]

Grenzflächendesign

• [Butrim 2015] V. Butrim, I. M. Razumovskii, A. Beresnev, A. Kartsev, V. I. Razumovskiy and A. Trushnikova, "Effect of alloying elements and impurity (N) on bulk and grain boundary cohesion in Cr-base alloys", Advanced Materials Research, 1119 (2015), p. 569-574
• [Li 2015] J. Li, F. Hage, M. Wiessner, L. Romaner, D. Scheiber, B. Sartory, Q. Ramasse and P. Schumacher, "The roles of Eu during the growth of eutectic Si in Al-Si alloys", Scientific Reports 5 (2015), p. 13802
• [Popov 2012] M. N. Popov, J. Spitaler, M. Mühlbacher, C. Walter, J. Keckes, C. Mitterer and C. Draxl, "TiO2(100)/Al2O3(0001) interface: A first-principles study supported by experiment", Phys. Rev. B 86 (2012), p. 205309
• [Razumovskiy 2015a] V. Razumovskiy, A. Lozovoi and I. Razumovskiy, "First-principles-aided design of a new Ni-base superalloy: Influence of transition metal alloying elements on grain boundary and bulk cohesion", Acta Materialia 82 (2015), p. 369 - 377
• [Scheiber 2015] D. Scheiber, V. I. Razumovskiy, P. Puschnig, R. Pippan and L. Romaner, "Ab initio description of segregation and cohesion of grain boundaries in W-25at.% Re alloys", Acta Materialia 88 (2015), p. 180-189
• [Scheiber 2016] D. Scheiber, R. Pippan, P. Puschnig and L. Romaner, "Ab initio calculations of grain boundaries in bcc metals", Modelling Simul. Mater. Sci. Eng. 24 (2016), p. 35013-31 
• [Scheiber 2016a] D. Scheiber, R. Pippan, P. Puschnig, A. Ruban and L. Romaner, "Ab-initio search for cohesion-enhancing solute elements at grain boundaries in molybdenum and tungsten ", International Journal of Refractory Metals and Hard Materials 60 (2016), p. 75 - 81
• [SEGROcalc]