Advancing density functional theory to finite temperatures: methods and applications in steel design
The performance of materials such as steels, their high strength and formability, is based on
an impressive variety of competing mechanisms on the microscopic/atomic scale (eg …
an impressive variety of competing mechanisms on the microscopic/atomic scale (eg …
Electrostatic interactions between charged defects in supercells
C Freysoldt, J Neugebauer… - physica status solidi …, 2011 - Wiley Online Library
Most theoretical calculations for point defects employ the supercell approach. The supercell
consists of a few dozen or 100 atoms of the bulk material with a single defect, and is subject …
consists of a few dozen or 100 atoms of the bulk material with a single defect, and is subject …
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
D Broberg, B Medasani, NER Zimmermann… - Computer Physics …, 2018 - Elsevier
Point defects have a strong impact on the performance of semiconductor and insulator
materials used in technological applications, spanning microelectronics to energy …
materials used in technological applications, spanning microelectronics to energy …
First-principles study on the interaction of H interstitials with grain boundaries in - and -Fe
The presence of hydrogen may weaken the bonding of iron atoms at grain boundaries,
leading to intergranular embrittlement and thus failure of the bulk material. In this paper, we …
leading to intergranular embrittlement and thus failure of the bulk material. In this paper, we …
[HTML][HTML] Stacking faults in a mechanically strong Al (Mg)–Al3Mg2 composite
D Zhou, X Zhang, A Tehranchi, J Hou, W Lu… - Composites Part B …, 2022 - Elsevier
Stacking faults (SFs), similar to other planar defects such as grain boundaries, twin
boundaries and heterogeneous interfaces, can be tailored to simultaneously increase …
boundaries and heterogeneous interfaces, can be tailored to simultaneously increase …
First-Principles Optical Spectra for Centers in MgO
The study of the oxygen vacancy (F center) in MgO has been aggravated by the fact that the
positively charged and the neutral vacancy (F+ and F 0, respectively) absorb at practically …
positively charged and the neutral vacancy (F+ and F 0, respectively) absorb at practically …
Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic study aided by machine learning potentials
Multi-principal-component alloys have attracted great interest as a novel paradigm in alloy
design, with often unique properties and a vast compositional space auspicious for materials …
design, with often unique properties and a vast compositional space auspicious for materials …
First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields
C Freysoldt, J Neugebauer - Physical Review B, 2018 - APS
We present a methodology to calculate the formation energy of a charged defect at a
surface, an interface, or a two-dimensional material in the presence of a macroscopic …
surface, an interface, or a two-dimensional material in the presence of a macroscopic …
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni
The temperature-dependent intrinsic stacking fault Gibbs energy is computed based on
highly converged density-functional-theory (DFT) calculations for the three prototype face …
highly converged density-functional-theory (DFT) calculations for the three prototype face …
Ab Initio‐Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys
An ultimate goal of material scientists is the prediction of the thermodynamics of tailored
materials solely based on first principles methods. The present work reviews recent …
materials solely based on first principles methods. The present work reviews recent …