Fracture of coherent interfaces between an fcc metal matrix and the Cr23C6 carbide precipitate from first principles

Decohesion models informed by first-principles calculations: The ab initio tensile test

(2017) Raúl A. Enrique et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

First principles characterisation of brittle transgranular fracture of titanium hydrides

(2016) Pär A.T. Olsson et al.   ACTA MATERIALIA

Modeling of the magnetic free energy of self-diffusion in bcc Fe

(2015) N. Sandberg et al.   PHYSICAL REVIEW B

Ab initio calculations of mechanical properties: Methods and applications

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

Structural properties, phase stability and theoretical hardness of Cr23−xMxC6 (M=Mo, W; x=0–3)

(2014) Z.Q. Lv et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Solute embrittlement of SiC

(2014) Raúl A. Enrique et al.   JOURNAL OF APPLIED PHYSICS

Surface energy of Si(110)- and 3C-SiC(111)-terminated surfaces

(2014) Eric K. K. Abavare et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Universal binding energy relation for cleaved and structurally relaxed surfaces

(2013) Aarti Srirangarajan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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 sulfur multi-absorption in nickel and its segregation to the Ni(100) and Ni(111) surfaces

(2013) Dmytro Kandaskalov et al.   SURFACE SCIENCE

First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for γ-M23C6(M = Fe, Cr) compounds

(2012) J J Han et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles

(2012) T. P. C. Klaver et al.   PHYSICAL REVIEW B

Density-functional study of paramagnetic iron

(2011) Hualei Zhang et al.   PHYSICAL REVIEW B

Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys

(2011) Maximilien Levesque et al.   PHYSICAL REVIEW B

First-principles calculations of pure elements: Equations of state and elastic stiffness constants

(2010) S.L. Shang et al.   COMPUTATIONAL MATERIALS SCIENCE

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

(2010) Rebecca Janisch et al.   PHYSICAL REVIEW B

First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces

(2009) Jun Yu et al.   APPLIED SURFACE SCIENCE

Surface energies of stoichiometric FePt and CoPt alloys and their implications for nanoparticle morphologies

(2009) Antje Dannenberg et al.   PHYSICAL REVIEW B

Carbides in stainless steels: Results from ab initio investigations

(2008) K. O. E. Henriksson et al.   APPLIED PHYSICS LETTERS

Ab initio LDA+U prediction of the tensile properties of chromia across multiple length scales

(2008) Nicholas J. Mosey et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS