In this work, we have studied the vacancy formation energy of TiN alloy structure B2 size 10 × for nitrogen percentages 45%, 50% and 55% under influence temperature at 1320 K, 1420 K 1520 using Modified Embedded Atom Method MEAM calculation code LAMMPS version 2020. This study has enabled us to understand behavior different in terms total energy, crystalline parameter, occupancy rate order para...

This master thesis introduces the idea of dynamic cutoffs in molecular dynamics simulations, based on the distance between particles and the interface, and presents a solution for detecting interfaces in real-time. Our dynamic cutoff method (DCM) exhibits a linear-time complexity as well as nearly ideal weak and strong scaling. The DCM is tailored for massively parallel architectures and for la...

Recent results on supercomputers show that beyond 65K cores, the efficiency of molecular dynamics simulations of interfacial systems decreases significantly. In this paper, we introduce a dynamic cutoff method (DCM) for interfacial systems of arbitrarily large size. The idea consists in adopting a cutoff-based method in which the cutoff is chosen on a particle-by-particle basis, according to th...

The design and implementation of an FPGA core that parallelises all the necessary operations to compute the non-bonded interactions in a MD simulation with the purpose of accelarating the LAMMPS MD software is presented in this paper. Our MD processor core comprised of 4 identical pipelines working independently in parallel to evaluate the non-bonded potentials, forces and virials was implement...

This paper develops a coupled concurrent atomistic–continuum multiscale model for analyzing crack propagation and associated mechanisms in crystalline metallic materials. modeling framework can be used to develop effective continuum-scale constitutive models evolution deforming domains characterized by crystal plasticity. The atomistic region is modeled the molecular dynamics (MD) code LAMMPS, ...

Abstract Cellulose polymers are widely used to fabricate green composites, implemented as fiber, matrix, and adhesive material between them. In this study, cellulose interphase spherical nanoparticles of hydroxylated alumina (Al 2 O 3 ) epoxy. Molecular dynamics simulations using the large‐scale atomic/molecular massively parallel simulator (LAMMPS) utilized investigate effect content on stiffn...

Reactive force fields provide an affordable model for simulating chemical reactions at a fraction of the cost quantum mechanical approaches. However, classically accounting reactivity often comes expense accuracy and transferability, while computational is still large relative to nonreactive fields. In this Perspective, we summarize recent efforts improving performance reactive in these three a...

In this work we develop an implementation of the Wang--Landau algorithm [Phys. Rev. Lett. \textbf{86}, 2050-2053 (2001)]. This allows us to find density states (DOS), a function that, for given system, describes proportion that have certain energy. The uses Python language itself, and it can take advantage any library, such as powerful LAMMPS computation Therefore, resulting is simple flexible ...

Additive parts made of 2205 duplex stainless steel were fabricated by cold metal transfer (CMT) wire and arc additive manufacturing (WAAM), their microstructure properties systematically studied. The X-ray diffraction results show that austenite phase ferrite formed in the parts. Due to low heat input characteristics CMT-WAAM, no ? was observed. different from bottom top, with content gradually...