An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Σ5(210) Grain Boundaries in Ni3Si

Temperature Effects on the Elastic Constants, Stacking Fault Energy and Twinnability of Ni3Si and Ni3Ge: A First-Principles Study

(2018) Lili Liu et al.   Crystals

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

(2018) Petr Šesták et al.   Nanomaterials

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

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

(2017) Martin Friák et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

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

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

ELATE: an open-source online application for analysis and visualization of elastic tensors

(2016) Romain Gaillac et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

(2015) Anil Kumar et al.   ACTA MATERIALIA

Developing grain boundary diagrams for multicomponent alloys

(2015) Naixie Zhou 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

Abnormal grain growth in the Potts model incorporating grain boundary complexion transitions that increase the mobility of individual boundaries

(2015) William E. Frazier et al.   ACTA MATERIALIA

The role of boundary variability in polycrystalline grain-boundary diffusion

(2015) M. M. Moghadam et al.   JOURNAL OF APPLIED PHYSICS

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

Ab initio calculations of mechanical properties: Methods and applications

(2015) J. Pokluda et al.   PROGRESS IN MATERIALS SCIENCE

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Vibrational properties and bonding nature of Sb2Se3 and their implications for chalcogenide materials

(2015) Volker L. Deringer et al.   Chemical Science

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

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

Influence of grain boundary energy on the nucleation of complexion transitions

(2014) Stephanie A. Bojarski et al.   SCRIPTA MATERIALIA

Grain boundary complexions

(2013) Patrick R. Cantwell et al.   ACTA MATERIALIA

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

Grain-boundary layering transitions in a model bicrystal

(2013) J.M. Rickman et al.   SURFACE SCIENCE

Changes in the Grain Boundary Character and Energy Distributions Resulting from a Complexion Transition in Ca-Doped Yttria

(2012) Stephanie A. Bojarski et al.   METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE

Identification of a bilayer grain boundary complexion in Bi-doped Cu

(2012) Animesh Kundu et al.   SCRIPTA MATERIALIA

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

(2012) Martin Friák et al.   Materials

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Grain boundary energy anisotropy: a review

(2011) Gregory S. Rohrer   JOURNAL OF MATERIALS SCIENCE

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

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

Measuring and Interpreting the Structure of Grain-Boundary Networks

(2011) Gregory S. Rohrer   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

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

Developing grain boundary diagrams as a materials science tool: A case study of nickel-doped molybdenum

(2011) Xiaomeng Shi 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

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

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

Grain boundary complexions in ceramics and metals: An overview

(2009) Shen J. Dillon et al.   JOM

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

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