Tensorial elastic properties and stability of interface states associated with Σ5(210) grain boundaries in Ni3(Al,Si)

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

Corrigendum to “First-principles-aided design of a new Ni-base superalloy: Influence of transition metal alloying elements on grain boundary and bulk cohesion” [Acta Mater. 82 (2015) 369–377]

(2016) V.I. Razumovskiy et al.   ACTA MATERIALIA

Ab-initio search for cohesion-enhancing solute elements at grain boundaries in molybdenum and tungsten

(2016) Daniel Scheiber et al.   INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS

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

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

Ab initio tensile tests of grain boundaries in the fcc crystals of Ni and Co with segregated sp -impurities

(2016) M. Černý et al.   MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING

First-principles-aided design of a new Ni-base superalloy: Influence of transition metal alloying elements on grain boundary and bulk cohesion

(2015) V.I. Razumovskiy et al.   ACTA MATERIALIA

Interface structure and the inception of plasticity in Nb/NbC nanolayered composites

(2015) I. Salehinia et al.   ACTA MATERIALIA

First-principles study of energy and atomic solubility of twinning-associated boundaries in hexagonal metals

(2015) Anil Kumar et al.   ACTA MATERIALIA

Ab initio description of segregation and cohesion of grain boundaries in W–25 at.% Re alloys

(2015) Daniel Scheiber et al.   ACTA MATERIALIA

Interplanar potential for tension-shear coupling at grain boundaries derived fromab initiocalculations

(2015) X Y Pang et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

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

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

First-principles study of elastic properties of cubic Cr1−xAlxN alloys

(2013) Liangcai Zhou et al.   JOURNAL OF APPLIED PHYSICS

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals

(2013) L.-F. Zhu et al.   Journal of the Mechanical Behavior of Biomedical Materials

Ab initiocalculation of traction separation laws for a grain boundary in molybdenum with segregated C impurites

(2013) A M Tahir et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

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

(2012) L.-F. Zhu et al.   ACTA MATERIALIA

Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties

(2012) Martin Friák et al.   Materials

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Magnetically dead layers atsp-impurity-decorated grain boundaries and surfaces in nickel

(2011) M. Všianská et al.   PHYSICAL REVIEW B

Effect of alloying elements and impurities on interface properties in aluminum alloys

(2011) V. I. Razumovskiy et al.   PHYSICS OF THE SOLID STATE

The effect of segregated sp-impurities on grain-boundary and surface structure, magnetism and embrittlement in nickel

(2011) M. Všianská et al.   PROGRESS IN MATERIALS SCIENCE

The effect of alloying elements on grain boundary and bulk cohesion in aluminum alloys: An ab initio study

(2011) Vsevolod I. Razumovskiy et al.   SCRIPTA MATERIALIA

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

First-principles study of He effects in a bcc Fe grain boundary: site preference, segregation and theoretical tensile strength

(2010) Lei Zhang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Cohesive and magnetic properties of grain boundaries in bcc Fe with Cr additions

(2010) E. Wachowicz et al.   PHYSICAL REVIEW B

Ab initiotensile tests of Al bulk crystals and grain boundaries: Universality of mechanical behavior

(2010) Rebecca Janisch et al.   PHYSICAL REVIEW B

Phase stability, elasticity, and theoretical strength of polonium from first principles

(2010) Dominik Legut et al.   PHYSICAL REVIEW B

Topological defects in graphene: Dislocations and grain boundaries

(2010) Oleg V. Yazyev et al.   PHYSICAL REVIEW B

Phase field modeling of defects and deformation

(2009) Yunzhi Wang et al.   ACTA MATERIALIA

Calculations of single-crystal elastic constants made simple

(2009) R. Yu et al.   COMPUTER PHYSICS COMMUNICATIONS

Interstitial impurities at grain boundaries in metals: insight from atomistic calculations

(2009) Rebecca Janisch et al.   International Journal of Materials Research

First-principles calculations of defects near a grain boundary in MgO

(2009) K. P. McKenna et al.   PHYSICAL REVIEW B

Effect of impurities on grain boundary cohesion in bcc iron

(2008) E. Wachowicz et al.   COMPUTATIONAL MATERIALS SCIENCE

First-principles approaches to intrinsic strength and deformation of materials: perfect crystals, nano-structures, surfaces and interfaces

(2008) Shigenobu Ogata et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

A complete representation of structure–property relationships in crystals

(2008) A. van de Walle   NATURE MATERIALS

Growth and mechanical properties of a MoC precipitate at a Mo grain boundary: Anab initiodensity functional theory study

(2008) Rebecca Janisch et al.   PHYSICAL REVIEW B

Atomic structure, electronic structure, and defect energetics in[001](310)Σ5grain boundaries ofSrTiO3andBaTiO3

(2008) M. Imaeda et al.   PHYSICAL REVIEW B

Effect of Copassivation of Cl and Cu on CdTe Grain Boundaries

(2008) Lixin Zhang et al.   PHYSICAL REVIEW LETTERS

Elastic properties of B19’ structure of NiTi alloy under uniaxial and hydrostatic loading from first principles

(2008) P. Šesták et al.   STRENGTH OF MATERIALS

Influence of normal stress on shear strength along 〈111〉{110} and 〈111〉{112} deformation paths in B2 NiTi alloy from first principles

(2007) P. Šesták et al.   MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING