Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications

Most pressurized elements aren’t simple cubic

(2014) Dominik Legut et al.   PHYSICS TODAY

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

(2011) Kristen A. Fichthorn et al.   PHYSICAL REVIEW B

Ab initiostudy of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path

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

Theory of structural trends within4dand5dtransition metal topologically close-packed phases

(2011) B. Seiser et al.   PHYSICAL REVIEW B

Towards predictive modeling of near-edge structures in electron energy-loss spectra of AlN-based ternary alloys

(2011) D. Holec et al.   PHYSICAL REVIEW B

Determining the Elasticity of Materials Employing Quantum-mechanical Approaches: From the Electronic Ground State to the Limits of Materials Stability

(2011) M. Friák et al.   STEEL RESEARCH INTERNATIONAL

Influence of Zr on structure, mechanical and thermal properties of Ti–Al–N

(2011) Li Chen et al.   THIN SOLID FILMS

Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite

(2010) Pavlína Elstnerová et al.   Acta Biomaterialia

Experimental and computational study on the effect of yttrium on the phase stability of sputtered Cr–Al–Y–N hard coatings

(2010) F. Rovere et al.   ACTA MATERIALIA

The theoretical shear strength of fcc crystals under superimposed triaxial stress

(2010) M. Černý et al.   ACTA MATERIALIA

Ab Initio Guided Design of bcc Ternary Mg-Li-X (X = Ca, Al, Si, Zn, Cu) Alloys for Ultra-Lightweight Applications

(2010) William Art Counts et al.   ADVANCED ENGINEERING MATERIALS

Using Ab Initio Calculations in Designing bcc MgLi-X Alloys for Ultra-Lightweight Applications

(2010) William Art Counts et al.   ADVANCED ENGINEERING MATERIALS

Thermodynamic properties of cementite ()

(2010) Bengt Hallstedt et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Mechanical and Magnetic Properties of Rh and RhH: First-Principles Calculations

(2010) Cui Xin et al.   CHINESE PHYSICS LETTERS

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

Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries

(2010) Martin Friák et al.   INTERMETALLICS

Anisotropic mechanical behavior of ultrafine eutectic TiFe cast under non-equilibrium conditions

(2010) A. Schlieter et al.   INTERMETALLICS

Heterogeneous eutectic structure in Ti–Fe–Sn alloys

(2010) G.A. Song et al.   INTERMETALLICS

Simulation of fracture in heterogeneous elastic materials with cohesive zone models

(2010) M. Prechtel et al.   INTERNATIONAL JOURNAL OF FRACTURE

Modeling the viscoplastic micromechanical response of two-phase materials using Fast Fourier Transforms

(2010) S.-B. Lee et al.   INTERNATIONAL JOURNAL OF PLASTICITY

Structure and stability of phases within the NbN–AlN system

(2010) David Holec et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

The ideal strength of gold under uniaxial stress: anab initiostudy

(2010) Hao Wang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Robustness and optimal use of design principles of arthropod exoskeletons studied by ab initio-based multiscale simulations

(2010) S. Nikolov et al.   Journal of the Mechanical Behavior of Biomedical Materials

Diagnostic Structures for Interatomic Potentials

(2010) Andrew I. Duff et al.   MATERIALS TRANSACTIONS

Stress hot spots in viscoplastic deformation of polycrystals

(2010) A D Rollett et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Three-dimensional model of martensitic transformations with elasto-plastic effects

(2010) Julia Kundin et al.   PHILOSOPHICAL MAGAZINE

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

(2010) Rebecca Janisch et al.   PHYSICAL REVIEW B

Erratum: Analytic many-body potential forInAs∕GaAssurfaces and nanostructures: Formation energy of InAs quantum dots [Phys. Rev. B77, 235303 (2008)]

(2010) T. Hammerschmidt et al.   PHYSICAL REVIEW B

Shear-induced structural transformation and plasticity in ultraincompressibleReB2limit its hardness

(2010) R. F. Zhang et al.   PHYSICAL REVIEW B

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

(2010) Dominik Legut et al.   PHYSICAL REVIEW B

Anomalies in the response of V, Nb, and Ta to tensile and shear loading:Ab initiodensity functional theory calculations

(2010) Naoyuki Nagasako et al.   PHYSICAL REVIEW B

Structural and dynamic evolution in liquid Au-Si eutectic alloy byab initiomolecular dynamics

(2010) A. Pasturel et al.   PHYSICAL REVIEW B

Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti

(2010) Johann von Pezold et al.   PHYSICAL REVIEW B

Modeling viscoplastic behavior and heterogeneous intracrystalline deformation of columnar ice polycrystals

(2009) R.A. Lebensohn et al.   ACTA MATERIALIA

Liquid structure as a guide for phase stability in the solid state: Discovery of a stable compound in the Au–Si alloy system

(2009) Emre S. Tasci et al.   ACTA MATERIALIA

Overview of constitutive laws, kinematics, homogenization and multiscale methods in crystal plasticity finite-element modeling: Theory, experiments, applications

(2009) F. Roters et al.   ACTA MATERIALIA

Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle

(2009) Svetoslav Nikolov et al.   ADVANCED MATERIALS

(1+1)-dimensional m-cKdV, g-cKdV integrable systems, and (2+1)-dimensional m-cKdV hierarchy

(2009) Y Zhang et al.   CANADIAN JOURNAL OF PHYSICS

Study of the theoretical tensile strength of Fe by a first-principles computational tensile test

(2009) Liu Yue-Lin et al.   Chinese Physics B

Theoretical Study of Elastic Properties of Tungsten Disilicide

(2009) Xu Guo-Liang et al.   CHINESE PHYSICS LETTERS

Atomistic calculations on interfaces: Bridging the length and time scales

(2009) L. Lymperakis et al.   European Physical Journal-Special Topics

The effect of structural degrees of freedom on bonding and strength characteristics of molybdenum disilicide

(2009) M. Šob et al.   INTERMETALLICS

High strength Ti–Fe–(In, Nb) composites with improved plasticity

(2009) D.K. Misra et al.   INTERMETALLICS

High strength hypereutectic Ti–Fe–Ga composites with improved plasticity

(2009) D.K. Misra et al.   INTERMETALLICS

Atomistic modelling of materials with bond-order potentials

(2009) Thomas Hammerschmidt et al.   International Journal of Materials Research

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

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

Toughness scale from first principles

(2009) Shigenobu Ogata et al.   JOURNAL OF APPLIED PHYSICS

The theoretical tensile strength of fcc crystals predicted from shear strength calculations

(2009) M Černý et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles characterization of the anisotropy of theoretical strength and the stress–strain relation for a TiAl intermetallic compound

(2009) Hong-Bo Zhou et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Phase-field models in materials science

(2009) Ingo Steinbach   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

The ideal tensile strength and deformation behavior of a tungsten single crystal

(2009) Yue-Lin Liu et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

(2009) B. Grabowski et al.   PHYSICAL REVIEW B

Ab initiodensity functional calculations of ferromagnetism in low-dimensional nanostructures: From nanowires to nanorods

(2009) Martin Zelený et al.   PHYSICAL REVIEW B

Shear deformation, ideal strength, and stacking fault formation of fcc metals: A density-functional study of Al and Cu

(2009) Michal Jahnátek et al.   PHYSICAL REVIEW B

Pressure-dependent stability of cubic and wurtzite phases within the TiN–AlN and CrN–AlN systems

(2009) David Holec et al.   SCRIPTA MATERIALIA

Theoretical investigation of typical fcc precipitates in Mg-based alloys

(2008) Bi-Yu Tang et al.   ACTA MATERIALIA

Mechanical instabilities and structural phase transitions: The cubic to tetragonal transformation

(2008) Jishnu Bhattacharya et al.   ACTA MATERIALIA

Orientation image-based micromechanical modelling of subgrain texture evolution in polycrystalline copper

(2008) Ricardo A. Lebensohn et al.   ACTA MATERIALIA

First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM=Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods

(2008) G. Ghosh et al.   ACTA MATERIALIA

Using ab initio calculations in designing bcc Mg–Li alloys for ultra-lightweight applications

(2008) W.A. Counts et al.   ACTA MATERIALIA

Advances of and by phase-field modelling in condensed-matter physics

(2008) Heike Emmerich   ADVANCES IN PHYSICS

Theoretical strength and structural response of Cu crystal

(2008) Jian-Min Zhang et al.   COMPUTATIONAL MATERIALS SCIENCE

Influence of superimposed normal stress on the 〈112〉{111} shear strength in perfect fcc metals

(2008) Miroslav Černý et al.   COMPUTATIONAL MATERIALS SCIENCE

The structural response of BCC Fe lattice loaded in [110] direction

(2008) Jing-Zhou Wang et al.   CRYSTAL RESEARCH AND TECHNOLOGY

Theoretical strength and charge redistribution of fcc Ni in tension and shear

(2008) Yue-Lin Liu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A complete representation of structure–property relationships in crystals

(2008) A. van de Walle   NATURE MATERIALS

A comparison of polycrystalline elastic properties computed by analytic homogenization schemes and FEM

(2008) W. A. Counts et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Error propagation in multiscale approaches to the elasticity of polycrystals

(2008) Martin Friák et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods

(2008) D. Ma et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Theoretical studies of epitaxially grown Co and Ni thin films on (111) metallic substrates

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

Nearly metastable rhombohedral phases of bcc metals

(2008) Michael J. Mehl et al.   PHYSICAL REVIEW B

Ab initiostudy of Co and Ni under uniaxial and biaxial loading and in epitaxial overlayers

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

Ab initiostudy of the bcc-hcp transformation in iron

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

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

The phase field technique for modeling multiphase materials

(2008) I Singer-Loginova et al.   REPORTS ON PROGRESS IN PHYSICS

Configurational thermodynamics of alloys from first principles: effective cluster interactions

(2008) A V Ruban et al.   REPORTS ON PROGRESS IN PHYSICS

Ab initio investigation of diamond coatings on steel

(2008) A BOHNER et al.   SCRIPTA MATERIALIA

Extrapolative procedures in modelling and simulations: the role of instabilities

(2008) Göran Grimvall  

Accuracy of models

(2008) Göran Grimvall  

Characteristic quantities and dimensional analysis

(2008) Göran Grimvall  

An introduction to phase-field modeling of microstructure evolution

(2007) Nele Moelans et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

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

Influence of normal stress on theoretical shear strength of fcc metals

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