Publications of T. Hickel
All genres
Journal Article (132)
101.
Journal Article
85, pp. 125104-1 - 125104-5 (2012)
Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 102.
Journal Article
60 (4), pp. 1594 - 1602 (2012)
First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloy. Acta Materialia 103.
Journal Article
24, 053202 (2012)
Advancing density functional theory to finite temperatures: Methods and applications in steel design. Journal of Physics: Condensed Matter 104.
Journal Article
84 (21), pp. 214107-1 - 214107-20 (2011)
Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca. Physical Review B 105.
Journal Article
99, pp. 191904-1 - 191904-3 (2011)
Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters 106.
Journal Article
84 (14), pp. 144121-1 - 144121-13 (2011)
First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe. Physical Review B 107.
Journal Article
126, pp. 101-1 - 101-22 (2011)
Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physics Journal Plus 108.
Journal Article
84 (12), 125101 (2011)
Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B 109.
Journal Article
110 (4), pp. 043708-1 - 043708-6 (2011)
Growth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures. Journal of Applied Physics 110.
Journal Article
248 (8), pp. 1837 - 1852 (2011)
Theoretical modeling of growth processes, extended defects, and electronic properties of III-nitride semiconductor nanostructures. Physica Status Solidi B 111.
Journal Article
248 (6), pp. 1295 - 1308 (2011)
Formation energies of point defects at finite temperatures. Physica Status Solidi B 112.
Journal Article
23 (24), 246003 (2011)
The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys. Journal of Physics: Condensed Matter 113.
Journal Article
83 (16), 165114 (2011)
Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B 114.
Journal Article
59, pp. 3041 - 3048 (2011)
First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys. Acta Materialia 115.
Journal Article
82 (2), pp. 86 - 100 (2011)
Determining the elasticity of materials employing quantum mechanical approaches: From the electronic ground state to the limits of materials stability. Steel Research International 116.
Journal Article
82 (22), pp. 224104-1 - 224104-11 (2010)
First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B 117.
Journal Article
6 (12), pp. 4506 - 4512 (2010)
Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia 118.
Journal Article
81 (13), pp. 134425 - 134434 (2010)
Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron. Physical Review B 119.
Journal Article
181 (4), pp. 765 - 771 (2010)
Plane-wave implementation of the real-space k.p formalism and continuum elasticity theory. Computer Physics Communications 120.
Journal Article
Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (submitted)