Bond order potentials for fracture, wear, and plasticity

Progressive Shortening of sp-Hybridized Carbon Chains through Oxygen-Induced Cleavage

(2011) Gianpietro Moras et al.   Journal of Physical Chemistry C

Dislocation–vacancy interactions in tungsten

(2011) Z M Chen et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Development of orthogonal tight-binding models for Ti-C and Ti-N systems

(2011) E. R. Margine et al.   PHYSICAL REVIEW B

Parameterization of tight-binding models from density functional theory calculations

(2011) A. Urban et al.   PHYSICAL REVIEW B

Magnetic Bond-Order Potential for Iron

(2011) M. Mrovec et al.   PHYSICAL REVIEW LETTERS

Formation and Oxidation of Linear Carbon Chains and Their Role in the Wear of Carbon Materials

(2011) Gianpietro Moras et al.   TRIBOLOGY LETTERS

Insights into the Growth of (Ultra)nanocrystalline Diamond by Combined Molecular Dynamics and Monte Carlo Simulations

(2010) Maxie Eckert et al.   CRYSTAL GROWTH & DESIGN

Anisotropic mechanical amorphization drives wear in diamond

(2010) Lars Pastewka et al.   NATURE MATERIALS

Graphene nanoribbons subjected to axial stress

(2010) M. Neek-Amal et al.   PHYSICAL REVIEW B

Second-generation charge-optimized many-body potential forSi/SiO2and amorphous silica

(2010) Tzu-Ray Shan et al.   PHYSICAL REVIEW B

Microscopic Origin of Channeled Flow in Lamellar Titanium Aluminide

(2010) Ivaylo H. Katzarov et al.   PHYSICAL REVIEW LETTERS

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Atomistic Insights into the Running-in, Lubrication, and Failure of Hydrogenated Diamond-Like Carbon Coatings

(2010) Lars Pastewka et al.   TRIBOLOGY LETTERS

The running-in of amorphous hydrocarbon tribocoatings: a comparison between experiment and molecular dynamics simulations

(2009) L. Pastewka et al.   International Journal of Materials Research

Merging bond-order potentials with charge equilibration

(2009) Paul T. Mikulski et al.   JOURNAL OF CHEMICAL PHYSICS

The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison

(2009) Toon Verstraelen et al.   JOURNAL OF CHEMICAL PHYSICS

Surface amorphization, sputter rate, and intrinsic stresses of silicon during low energy Ga+ focused-ion beam milling

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

Interactions between lattice dislocations and twin boundaries in tungsten: A comparative atomistic simulation study

(2009) M. Mrovec et al.   PHILOSOPHICAL MAGAZINE

Dynamic charge-transfer bond-order potential for gallium nitride

(2009) Karsten Albe et al.   PHILOSOPHICAL MAGAZINE

Simulations of cementite: An analytical potential for the Fe-C system

(2009) K. O. E. Henriksson et al.   PHYSICAL REVIEW B

Multiscale modeling of plastic deformation of molybdenum and tungsten: I. Atomistic studies of the core structure and glide of 1/2〈111〉 screw dislocations at 0K

(2008) R. Gröger et al.   ACTA MATERIALIA

Multiscale modeling of plastic deformation of molybdenum and tungsten. III. Effects of temperature and plastic strain rate

(2008) R. Gröger et al.   ACTA MATERIALIA

Atomistic simulation of single kinks of screw dislocations in α-Fe

(2008) Lisa Ventelon et al.   JOURNAL OF NUCLEAR MATERIALS

Interatomic potential calculations of III(Al, In)–N planar defects with a III-species environment approach

(2008) J. Kioseoglou et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots

(2008) T. Hammerschmidt et al.   PHYSICAL REVIEW B

Quasiatomic orbitals forab initiotight-binding analysis

(2008) Xiaofeng Qian et al.   PHYSICAL REVIEW B

Describing bond-breaking processes by reactive potentials: Importance of an environment-dependent interaction range

(2008) Lars Pastewka et al.   PHYSICAL REVIEW B

Origin of Ultralow Friction and Wear in Ultrananocrystalline Diamond

(2008) A. R. Konicek et al.   PHYSICAL REVIEW LETTERS