List of works - Blazej Grabowski

A QM/MM approach for low-symmetry defects in metals

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 Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors

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

Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity

article by Zhiming Li et al published September 2017 in Acta Materialia

Ab initio modelling of solute segregation energies to a general grain boundary

article published in 2017

Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one

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

Accurate electronic free energies of the 3d,4d , and 5d transition metals at high temperatures

scholarly article in Physical Review B, vol. 95 no. 16, April 2017

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

scientific article published on 09 December 2011

Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study

scientific article published in Physical Review Letters

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron

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

Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys

Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries

scholarly article in Physical Review B, vol. 94 no. 16, October 2016

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 image quality characteristics on Silent MR versus conventional MR imaging of brain lesions at 3 Tesla

scientific article

Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy

scientific article

Deformation-Induced Martensite: A New Paradigm for Exceptional Steels

scientific article published on 4 July 2016

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

scientific article published on 24 January 2008

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

article

Finite temperature ab initio calculated thermodynamic properties of orthorhombic Cr3C2

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

From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

scholarly article by Liang-Feng Huang et al published July 2016 in Acta Materialia

High-temperature phonon stabilization ofγ-uranium from relativistic first-principles theory

scholarly article by Per Söderlind et al published 29 February 2012 in Physical Review B

Importance of coordination number and bond length in titanium revealed by electronic structure investigations

scholarly article by Liang-Feng Huang et al published 3 August 2015 in Physica Status Solidi B

Improved method of calculatingab initiohigh-temperature thermodynamic properties with application to ZrC

scholarly article in Physical Review B, vol. 91 no. 21, June 2015

Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment

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

Mechanisms and kinetics of the migration of grain boundaries containing extended defects

scholarly article in Physical Review B, vol. 92 no. 17, November 2015

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

Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires

article published in 2016

Multiscale description of dislocation induced nano-hydrides

Multiscale modeling of hydrogen enhanced homogeneous dislocation nucleation

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

Self-Healing Metals

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

scholarly article in Physical Review B, vol. 93 no. 22, June 2016

Structural anomaly in the high-entropy alloy ZrNbTiTaHf

Structural stability and thermodynamics of CrN magnetic phases fromab initiocalculations and experiment

scholarly article in Physical Review B, vol. 90 no. 18, November 2014

Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment