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2017
- T. Chakraborty. Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys. (2017)
- T. Pradhan. Comparison of various interatomic potentials for point-defect migration in transition metals. (2017)
- A. Mishra. First principles calculations on field evaporation from metal surfaces. (2017)
- A. Izardar. Investigation of self-diffusion in Mo using classical molecular dynamics simulations. (2017)
- Q. Zheng, A. B. Mei, M. Tuteja et al. Phonon and electron contributions to the thermal conductivity of VNχ epitaxial layers. Physical Review Materials, 1, 065002, (2017)
- D. Alfaouri. Atomistic modeling of interfaces between topologically close-packed and cubic structures. (2017)
- H. Alvaro Galue, G. Díaz Leines. Origin of spectral band patterns in the cosmic unidentified infrared emission. Physical Review Letters, 119, 171102, (2017)
- D. Gambino, D. Sangiovanni, B. Alling et al. Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN. Physical Review B, 96, 104306, (2017)
- T. Hammerschmidt, A. Bialon, R. Drautz. Structure map including off-stoichiometric and ternary sp-d-valent compounds. Modelling and Simulation in Materials Science and Engineering, 25, 074002, (2017)
- A. Marusczyk. Ab-initio modeling of HE-NCM as cathode materials for Lithium-Ion batteries. (2017)
- D. Naujoks, Y. M. Eggeler, P. Hallensleben et al. Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation. Acta Materialia, 138, 100-110, (2017)
- Y. Liang. Nucleation in Ni-Al alloys - an atomistic study. (2017)
- A. Marusczyk, J. Albina, T. Hammerschmidt et al. Oxygen activity and peroxide formation as charge compensation mechanisms in Li2MnO3. Journal of Materials Chemistry A, 5, 15183-15190, (2017)
- E. McEniry, T. Hickel, J. Neugebauer. Hydrogen behaviour at twist {110} grain boundaries in α-Fe. Philosophical Transactions of The Royal Society A, 375, 20160402, (2017)
- T. Schablitzki, J. Rogal, R. Drautz. A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy. Philosophical Transactions of The Royal Society A, 375, 20160404, (2017)
- X. Zhang, T. Hickel, J. Rogal et al. Origin of structural modulations in ultrathin Fe films on Cu(001). Physical Review Letters, 118, 236101, (2017)
- M. Densow. Accessing descriptions for transferability using high-throughput calculations. (2017)
- G. Díaz Leines, R. Drautz, J. Rogal. Atomistic insight into the non-classical nucleation mechanism during solidification in Ni. The Journal of Chemical Physics, 146, 154702, (2017)
- A. Ladines, R. Drautz, T. Hammerschmidt. Ab-initio study of C and N point defects in the C14-Fe2Nb phase. Journal of Alloys and Compounds, 693, 1315-1322, (2017)
- T. Wang, J. Carrete, A. Roekeghem et al. Ab initio phonon scattering by dislocations. Physical Review B, 95, 7, (2017)
- B. Dongre, T. Wang, G. Madsen. Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity. Modelling and Simulation in Materials Science and Engineering, 25, 8, (2017)
- Y. Lin, M. Mrovec, V. Vitek. Development of bond-order potentials for bcc transition metals. Solid State Phenomena, 258, 3-10, (2017)
- D. Edström, D. Sangiovanni, L. Hultman et al. Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation. Journal of Applied Physics, 121, 025302, (2017)
- M. Mikula, M. Truchlý, D. Sangiovanni et al. Experimental and computational studies on toughness enhancement in Ti-Al-Ta-N quaternaries. Journal of Vacuum Science & Technology A, 35, 060602, (2017)
- B. Konkena, J. Masa, A. J. Botz et al. Metallic NiPS3@NiOOH core-shell heterostructures as highly efficient and stable electrocatalyst for the oxygen evolution reaction. ACS Catalysis, 7, 229–237, (2017)
- R. Stern. Thermal effects on electrical and dynamical properties of solids. (2017)
- M. Mikula, D. Sangiovanni, D. Plašienka et al. Thermally induced age hardening in tough Ta-Al-N coatings via spinodal decomposition. Journal of Applied Physics, 121, 155304, (2017)
- S. Menon. Transition path sampling of seeded nucleation during solidification in nickel. (2017)
- J. Carrete, B. Vermeersch, A. Katre et al. almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials. Computer Physics Communications, 220, 351-362, (2017)