COMPUTATIONAL MATERIALS SCIENCE

Understanding the role of general interfaces in the overall behavior of composites and size effects

D-A-π-A based organic dyes for efficient DSSCs: A theoretical study on the role of π-spacer

The impact of alloying elements on the precipitation stability and kinetics in iron based alloys : An atomistic study

Void growth and coalescence in Cu-Ta metallic glasses using molecular dynamics

Exploring materials band structure space with unsupervised machine learning

Spall damage in single crystal Al with helium bubbles under decaying shock loading via molecular dynamics study

Defect energetics for diffusion in CrMnFeCoNi high-entropy alloy from first-principles calculations

Mechanism of material removal during nanofinishing of aluminium in aqueous KOH: A reactive molecular dynamics simulation study

Investigation of grain boundary and orientation effects in polycrystalline metals by a dislocation-based crystal plasticity model

Elastic properties of 4d transition metal alloys : Values and trends

Size effect on the thermal conductivity of octadecanoic acid: A molecular dynamics study

An atomistic study of phase transition in cubic diamond Si single crystal subjected to static compression

Hybrid Monte Carlo – Finite element simulation of microstructural evolution during annealing of severely deformed Sn-5Sb alloy

Effects of dislocation density, temperature and Cr concentration on helium behavior in α-Fe

Temperature and crystal orientation dependence of dislocation slip and twin nucleation in bilayer Ni/Ni3Al interface

A systematic determination of hubbard U using the GBRV ultrasoft pseudopotential set

New insights into the microstructures and mechanical responses of large-scale colliding aluminum nanospheres

Molecular dynamics simulations of helium clustering and bubble growth under tungsten surfaces

Thermo-mechanical properties of Ni-Mo solid solutions: A first-principles study

Inertial migration of neutrally buoyant prolate and oblate spheroids in plane Poiseuille flow using dissipative particle dynamics simulations

Electronic and mechanic properties of a new cubic boron nitride

Effects of transmutation elements in tungsten

Modified embedded-atom method potential of niobium for studies on mechanical properties

Formation of the core-shell structures from bimetallic Janus-like nanoclusters under low-energy Ar and Ar13 impacts: A molecular dynamics study

Coexistence of half-metallicity and martensitic transition in Co2VGa1−xSbx (x = 0, 0.25 and 0.5) Heusler alloys: First-principles calculations combined with structural experiments

Electrolytic molecule in-pore structure and capacitance of supercapacitors with nanoporous carbon electrodes: A coarse-grained molecular dynamics study

Object kinetic Monte Carlo methods applied to modeling radiation effects in materials

Topological analysis of CeMIn5 (M = Co, Rh) electron charge densities

DFT study of electronic structure properties of SrAFe4As4 (A = Rb and Cs) superconductors

Temperature effects on the structural phase transitions of gallium phosphide

Magnetism in Cu2Si zigzag nanoribbon

Effect of crystallographic texture and microstructure on pitting corrosion behavior of low carbon steels: A Monte Carlo model

Atomistic modelling of the hypervelocity dynamics of shock-compressed graphite and impacted graphene armours

Effects of temperature on surface-controlled dislocation multiplication in body-centered-cubic metal nanowires

A first-principles study of βF′ phase in magnesium-rare earth binary systems

Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes

Hydrogen-induced cracking of an aluminum single crystal: An atomistic simulation

The variable node multiscale approach: Coupling the atomistic and continuum scales

Molecular dynamics simulation of plastic deformation and interfacial delamination of NiTi/Ag bilayer by cyclic-nanoindentation: Effects of crystallographic orientation of substrate

Characterization and quantification of numerical errors in threshold displacement energy calculated by molecular dynamics in bcc-Fe

Structure, energy and electronic properties of Ag/Cu/M (M = Ni, Pd) interfaces: A first principles study

A new method for an old topic: Efficient and reliable estimation of material bulk modulus

Electronic transport properties of partially hydrogenated and fluorinated borophene, a DFT study

Materials data specification: Methods and use cases

Mechanical behaviour of rapidly solidified aluminium with multiple twinned nanograins: A molecular dynamics simulation study

Introducing a method of constructing realistic closed cell nano-porous iron crystals and MD simulations to investigate the influence of the system size on the stability and the mechanical properties

Theoretical study of the electronic structure of Zr(OH)4 and the effects of impurities and defects