List of works - Tilmann Hickel

A flexible, plane-wave based multiband $${\mathbf{k}\cdot\mathbf{p}}$$ model

A generalized plane-wave formulation of k · p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures

A map for phase-change materials

scientific article published on 16 November 2008

Ab Initio Based Understanding of the Segregation and Diffusion Mechanisms of Hydrogen in Steels

Ab Initio Predicted Impact of Pt on Phase Stabilities in Ni-Mn-Ga Heusler Alloys

Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys

Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures

Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite

scientific article published on 2 August 2010

Ab initioexplanation of disorder and off-stoichiometry in Fe-Mn-Al-Cκcarbides ⬇️

scholarly article in Physical Review B, vol. 95 no. 10, March 2017

Ab initiostudy of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends

scholarly article in Physical Review B, vol. 76 no. 2, July 2007

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

scholarly article by Blazej Grabowski et al published 13 April 2009 in Physical Review B

Ab initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni-Mn-Ga

scientific article published on 15 January 2016

Advancing density functional theory to finite temperatures: methods and applications in steel design

scientific article published on 09 December 2011

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron

scholarly article in Physical Review B, vol. 85 no. 12, March 2012

Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics

article by Albert Glensk et al published 10 February 2014 in Physical Review X

Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system

Comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots

scholarly article in Physical Review B, vol. 78 no. 23, December 2008

Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe–Mn maraging steels

Designing shape-memory Heusler alloys from first-principles

Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys (abstract only).

scientific article published on 24 January 2008

Determining the Elasticity of Materials Employing Quantum-mechanical Approaches: From the Electronic Ground State to the Limits of Materials Stability

Effect of Pt substitution on the magnetocrystalline anisotropy of Ni2MnGa : A competition between chemistry and elasticity

article

First-principles calculations for point defects in solids

article by Christoph Freysoldt et al published 28 March 2014 in Reviews of Modern Physics

First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys

Formation energies of point defects at finite temperatures

Free energy of bcc iron: Integratedab initioderivation of vibrational, electronic, and magnetic contributions

scholarly article in Physical Review B, vol. 78 no. 3, July 2008

Hydrogen behaviour at twist {110} grain boundaries in α-Fe

scientific article published in July 2017

ICME for Crashworthiness of TWIP Steels: From Ab Initio to the Crash Performance

scientific article published on 21 November 2014

Impact of nanodiffusion on the stacking fault energy in high-strength steels

Interface effects on the magnetic properties of layered Ni2MnGa/Ni2MnSn alloys: A first-principles investigation

Interplay of strain and interdiffusion in Heusler alloy bilayers

Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum andAl3Sc ⬇️

scholarly article by Ankit Gupta et al published 22 March 2017 in Physical Review B

Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications

scholarly article by M. Friák et al published October 2011 in European physical journal plus

Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts.

scientific article

Partitioning of Cr and Si between cementite and ferrite derived from first-principles thermodynamics

Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio

scientific article published on 01 December 2019

Plane-wave implementation of the real-space formalism and continuum elasticity theory

Polarization effects due to thickness fluctuations in nonpolar InGaN/GaN quantum wells

Reliability evaluation of thermophysical properties from first-principles calculations.

scientific article published on 29 July 2014

Revealing the strain-hardening behavior of twinning-induced plasticity steels: Theory, simulations, experiments

article by David R. Steinmetz et al published January 2013 in Acta Materialia

Robust Bain distortion in the premartensite phase of a platinum-substituted Ni2MnGa magnetic shape memory alloy

scientific article published on 18 October 2017

Spin excitations and the Fermi surface of superconducting FeS ⬇️

scholarly article by Haoran Man et al published 10 March 2017 in npj Quantum Materials

Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel

Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

scholarly article in Physical Review B, vol. 84 no. 21, December 2011

The Role of κ-Carbides as Hydrogen Traps in High-Mn Steels

Thermodynamic modeling of chromium: strong and weak magnetic coupling

scientific article published on 24 September 2013

Thermodynamic properties of cementite ()

Thickness dependent exchange bias in martensitic epitaxial Ni-Mn-Sn thin films