First-principles study on the P-induced embrittlement and de-embrittling effect of B and C in ferritic steels

Electronic origin of grain boundary segregation of Al, Si, P, and S in bcc-Fe: Combined analysis of ab initio local energy and crystal orbital Hamilton population

(2020) Kazuma Ito et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Grain boundaries in bcc-Fe: a density-functional theory and tight-binding study

(2018) Jingliang Wang et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Recent trends and open questions in grain boundary segregation

(2018) Pavel Lejček et al.   JOURNAL OF MATERIALS RESEARCH

Interfacial segregation and grain boundary embrittlement: An overview and critical assessment of experimental data and calculated results

(2017) Pavel Lejček et al.   PROGRESS IN MATERIALS SCIENCE

First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries

(2016) Jingliang Wang et al.   ACTA MATERIALIA

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Interstitial and substitutional solute segregation at individual grain boundaries ofα-iron: data revisited

(2016) Pavel Lejček et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Is low phosphorus content in steel a product requirement?

(2015) H. K. D. H. Bhadeshia et al.   IRONMAKING & STEELMAKING

Grain boundary segregation engineering in metallic alloys: A pathway to the design of interfaces

(2014) D. Raabe et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Study of the interaction of solutes with Σ5 (013) tilt grain boundaries in iron using density-functional theory

(2014) Hao Jin et al.   JOURNAL OF APPLIED PHYSICS

Hydrogen embrittlement of a carbon segregated Σ5(310)[001] symmetrical tilt grain boundary in α-Fe

(2014) A.M. Tahir et al.   MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING

Ab initiostudy of boron inα-iron: Migration barriers and interaction with point defects

(2013) A. F. Bialon et al.   PHYSICAL REVIEW B

Effect of impurities on structural, cohesive and magnetic properties of grain boundaries in α-Fe

(2011) E Wachowicz et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

First-principles study on the interaction of H interstitials with grain boundaries inα- andγ-Fe

(2011) Yaojun A. Du et al.   PHYSICAL REVIEW B

Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methods

(2010) Elisaveta Hristova et al.   COMPUTATIONAL MATERIALS SCIENCE

Boron effects on the ductility of a nano-cluster-strengthened ferritic steel

(2010) Z.W. Zhang et al.   MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING

First-Principles Study on the Grain Boundary Embrittlement of Metals by Solute Segregation: Part I. Iron (Fe)-Solute (B, C, P, and S) Systems

(2010) Masatake Yamaguchi   METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE

Bond mobility mechanism in grain boundary embrittlement: First-principles tensile tests of Fe with a P-segregatedΣ3grain boundary

(2010) Motohiro Yuasa et al.   PHYSICAL REVIEW B

First-principles study of magnetism at grain boundaries in iron and nickel

(2008) Miroslav Čák et al.   PHYSICAL REVIEW B

Ductility improvement of amorphous steels: Roles of shear modulus and electronic structure

(2007) X.J. Gu et al.   ACTA MATERIALIA