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

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

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

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

(2010) Martin Friák et al.   INTERMETALLICS

Synthesis and thermoelectric properties of RuO2 nanorods

(2010) Denis Music et al.   JOURNAL OF APPLIED PHYSICS

The ideal strength of gold under uniaxial stress: anab initiostudy

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

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

(2010) Rebecca Janisch et al.   PHYSICAL REVIEW B

Ab initiostudy of magnetism at iron surfaces under epitaxial in-plane strain

(2010) Takahiro Shimada 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

Rescaled Monte Carlo approach for magnetic systems:Ab initiothermodynamics of bcc iron

(2010) F. Körmann 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

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

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

(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

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

(2009) M. Šob et al.   INTERMETALLICS

Toughness scale from first principles

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

Equilibrium structure of δ-Bi2O3from first principles

(2009) Denis Music et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Stable phases of iron at terapascal pressures

(2009) Chris J Pickard 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

A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods

(2009) Ronald E Miller et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Phase-field models in materials science

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

A review of extended/generalized finite element methods for material modeling

(2009) Ted Belytschko et al.   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

bcc-to-hcp transformation pathways for iron versus hydrostatic pressure: Coupled shuffle and shear modes

(2009) J. B. Liu 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

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

(2008) Jishnu Bhattacharya 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

Theoretical strength and structural response of Cu crystal

(2008) Jian-Min Zhang 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

Nonadiabaticity in the iron bcc to hcp phase transformation

(2008) Donald F. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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 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

Free energy of bcc iron: Integratedab initioderivation of vibrational, electronic, and magnetic contributions

(2008) F. Körmann et al.   PHYSICAL REVIEW B

Ab initiostudy of the bcc-hcp transformation in iron

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

Stability of BCC transition metals under hydrostatic loading

(2007) Hai-Tao Li et al.   MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING