Lattice instabilities in metallic elements

Observation of continuous and reversible bcc–fcc phase transformation in Ag/V multilayers

(2011) Q. M. Wei et al.   APPLIED PHYSICS LETTERS

Exotic high pressure behavior of light alkali metals, lithium and sodium

(2011) B. Rousseau et al.   EUROPEAN PHYSICAL JOURNAL B

Elastic properties of the light actinides at high pressure

(2011) J Bouchet et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

Electronic Correlations at theα−γStructural Phase Transition in Paramagnetic Iron

(2011) I. Leonov et al.   PHYSICAL REVIEW LETTERS

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

Achieving the ideal strength in annealed molybdenum nanopillars

(2010) M.B. Lowry et al.   ACTA MATERIALIA

The theoretical shear strength of fcc crystals under superimposed triaxial stress

(2010) M. Černý et al.   ACTA MATERIALIA

Thermodynamic modeling of Laves phases in the Cr–Hf and Cr–Ti systems: Reassessment using first-principles results

(2010) J. Pavlů et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

The thermodynamics of several elements at high pressure

(2010) A. Karbasi 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

Influence of superimposed normal stress on shear strength of perfect bcc crystals

(2010) Miroslav Černý et al.   COMPUTATIONAL MATERIALS SCIENCE

Theoretical investigation of the high pressure structure, lattice dynamics, phase transition, and thermal equation of state of titanium metal

(2010) Cui-E Hu et al.   JOURNAL OF APPLIED PHYSICS

Double-diamond NaAl via pressure: Understanding structure through Jones zone activation

(2010) Ji Feng et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of instabilities at the atomic scale

(2010) T J Delph et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations

(2010) Giles Kimminau et al.   PHYSICAL REVIEW B

Ideal tensile strength of cubic crystals under superimposed transverse biaxial stresses from first principles

(2010) Miroslav Černý et al.   PHYSICAL REVIEW B

Elastic properties of Pu metal and Pu-Ga alloys

(2010) Per Söderlind 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

Electronic structure calculations and determination of related properties for radium

(2010) Aryan Iden Khojandi 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

High-Pressure—High-Temperature Polymorphism in Ta: Resolving an Ongoing Experimental Controversy

(2010) L. Burakovsky et al.   PHYSICAL REVIEW LETTERS

Vibrational Properties ofα- andσ-Phase Fe-Cr Alloy

(2010) S. M. Dubiel et al.   PHYSICAL REVIEW LETTERS

Fabrication, structure and mechanical properties of indium nanopillars

(2009) Gyuhyon Lee et al.   ACTA MATERIALIA

Nanomechanical Testing of Gum Metal

(2009) E. A. Withey et al.   EXPERIMENTAL MECHANICS

Structural transformations in carbon under extreme pressure: Beyond diamond

(2009) Jian Sun et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Calculations and CALPHAD Modeling of Thermodynamics

(2009) Zi-Kui Liu   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

Lattice Dynamics and Thermodynamics of Molybdenum from First-Principles Calculations

(2009) Zhao-Yi Zeng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Equilibrium lines and crystal phases under pressure

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

Elasticity in crystals under pressure

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

The elastic stability, bifurcation and ideal strength of gold under hydrostatic stress: anab initiocalculation

(2009) Hao Wang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Phases of Ca from first principles

(2009) S L Qiu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

Effect of magnetic state on theγ−αtransition in iron: First-principles calculations of the Bain transformation path

(2009) S. V. Okatov et al.   PHYSICAL REVIEW B

Superconductivity in lithium under high pressure investigated with density functional and Eliashberg theory

(2009) Yansun Yao et al.   PHYSICAL REVIEW B

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

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

Probing the dynamical properties of the metastable bccFexCo1−xphase

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

Ab initiocalculations for the elastic properties of magnesium under pressure

(2009) G. V. Sin’ko 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

Dynamics of thebcc→hcptransition in crystals under uniaxial stress

(2009) Hadrian Djohari et al.   PHYSICAL REVIEW B

Role of elastic and shear stabilities in the martensitic transformation path of NiTi

(2009) N. Hatcher et al.   PHYSICAL REVIEW B

Šob, Legut, and Friák Reply:

(2009) Mojmír Šob et al.   PHYSICAL REVIEW LETTERS

Full Tunability of Strain along the fcc-bcc Bain Path in Epitaxial Films and Consequences for Magnetic Properties

(2009) J. Buschbeck et al.   PHYSICAL REVIEW LETTERS

Comment on “Why is Polonium Simple Cubic and So Highly Anisotropic?”

(2009) Kyoo Kim et al.   PHYSICAL REVIEW LETTERS

First-Principles Calculations of Free Energies of Unstable Phases: The Case of fcc W

(2009) V. Ozolins   PHYSICAL REVIEW LETTERS

Structural Prediction and Phase Transformation Mechanisms in Calcium at High Pressure

(2009) Yansun Yao et al.   PHYSICAL REVIEW LETTERS

Ab initio study on the ground states, phase stability, and mechanical properties of the Au–Pt system

(2009) Zhi Li et al.   SOLID STATE COMMUNICATIONS

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 self-consistent ab initio lattice dynamical method

(2008) P. Souvatzis et al.   COMPUTATIONAL MATERIALS SCIENCE

New phases of zinc under pressure from first principles

(2008) S. L. Qiu et al.   EUROPEAN PHYSICAL JOURNAL B

Nonadiabaticity in the iron bcc to hcp phase transformation

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

Bravais phases of Fe under pressure from first principles

(2008) S L Qiu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Phases of vanadium under pressure investigated from first principles

(2008) S L Qiu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

Instabilities in shear and simple shear deformations of gold crystals

(2008) A PACHECO et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

A local instability criterion for solid-state defects

(2008) T.J. Delph et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

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

Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys

(2008) Ji Feng et al.   NATURE

Origin of bcc to fcc phase transition under pressure in alkali metals

(2008) Y Xie et al.   NEW JOURNAL OF 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

Zero-temperature generalized phase diagram of the4dtransition metals under pressure

(2008) C. Cazorla et al.   PHYSICAL REVIEW B

Effect of normal stress on the ideal shear strength in covalent crystals

(2008) Yoshitaka Umeno et al.   PHYSICAL REVIEW B

Elastic stability ofβ-Tiunder pressure calculated using a first-principles plane-wave pseudopotential method

(2008) Qing-Miao Hu et al.   PHYSICAL REVIEW B

Electronic structure and superconducting properties of lanthanum

(2008) Lane W. Nixon 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

First-principles solution to the problem of Mo lattice stability

(2008) C. Asker et al.   PHYSICAL REVIEW B

Classical potential describes martensitic phase transformations between theα,β, andωtitanium phases

(2008) R. G. Hennig 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

High-pressure phases of calcium and their finite-temperature phase boundaries

(2008) A. M. Teweldeberhan et al.   PHYSICAL REVIEW B

Molecular dynamics simulations of martensitic fcc-to-hcp phase transformations in strained ultrathin metallic films

(2008) Kedarnath Kolluri et al.   PHYSICAL REVIEW B

Ab initiostudy of the bcc-hcp transformation in iron

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

Bulk aluminum at high pressure: A first-principles study

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

Ring-diffusion mediated homogeneous melting in the superheating regime

(2008) Xian-Ming Bai et al.   PHYSICAL REVIEW B

Comment on “Molybdenum at High Pressure and Temperature: Melting from Another Solid Phase”

(2008) C. Cazorla et al.   PHYSICAL REVIEW LETTERS

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory

(2008) P. Souvatzis et al.   PHYSICAL REVIEW LETTERS

Molybdenum at High Pressure and Temperature: Melting from Another Solid Phase

(2008) A. B. Belonoshko et al.   PHYSICAL REVIEW LETTERS

The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain

(2008) Lidunka Vočadlo et al.   PHYSICS OF THE EARTH AND PLANETARY INTERIORS

Characteristic quantities and dimensional analysis

(2008) Göran Grimvall  

On the nonlocal nature of dislocation nucleation during nanoindentation

(2007) R MILLER et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

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

The deformation of “Gum Metal” in nanoindentation

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