Journal Article (199)
161.
Journal Article
37, pp. 77 - 86 (2012)
Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 162.
Journal Article
85, pp. 060301-1 - 060301-4 (2012)
High-temperature phonon stabilization of gamma-uranium from relativistic first-principles theory. Physical Review B 163.
Journal Article
100, pp. 092103-1 - 092103-4 (2012)
Strong dipole coupling in nonpolar nitride quantum dots due to Coulomb effects. Applied Physics Letters 164.
Journal Article
85, pp. 125104-1 - 125104-5 (2012)
Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 165.
Journal Article
60 (4), pp. 1594 - 1602 (2012)
First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloy. Acta Materialia 166.
Journal Article
24, 053202 (2012)
Advancing density functional theory to finite temperatures: Methods and applications in steel design. Journal of Physics: Condensed Matter 167.
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 168.
Journal Article
99, pp. 191904-1 - 191904-3 (2011)
Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters 169.
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 170.
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 171.
Journal Article
84 (12), 125101 (2011)
Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B 172.
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 173.
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 174.
Journal Article
248 (6), pp. 1295 - 1308 (2011)
Formation energies of point defects at finite temperatures. Physica Status Solidi B 175.
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 176.
Journal Article
83 (16), 165114 (2011)
Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B 177.
Journal Article
182 (3), pp. 543 - 554 (2011)
The object-oriented DFT program library S/PHI/nX. Computer Physics Communications 178.
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 179.
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 180.
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