Parallel hybrid Monte Carlo / Molecular Statics for Simulation of Solute Segregation in Solids

A parallel hybrid Monte Carlo/molecular statics method is presented for studying segregation of interstitial atoms in the solid state. The method is based on the efficient use of virtual atoms as placeholders to find energetically favorable sites for interstitials in a distorted environment. MC trial moves perform an exchange between a randomly chosen virtual atom with a carbon atom followed by a short energy minimization via MS to relax the lattice distortion. The proposed hybrid method is capable of modeling solute segregation in deformed crystalline metallic materials with a moderate MC efficiency. To improve sampling efficiency, the scheme is extended towards a biased MC approach, which takes into account the history of successful trial moves in the system. Parallelization of the hybrid MC/MS method is achieved by a Manager-Worker model which applies a speculative execution of trial moves, which are asynchronously executed on the cores. The technique is applied to an Fe-C system including a dislocation as a symmetry breaking perturbation in the system.

[1]  G. Sutmann,et al.  Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres , 2018, Computational Materials Science.

[2]  C. Becquart,et al.  Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe–C alloys , 2015 .

[3]  I. Martín-Bragado,et al.  Evolution of dislocation loops in iron under irradiation: The impact of carbon , 2015 .

[4]  C. Becquart,et al.  Comments on “Atomistic modeling of an Fe system with a small concentration of C” , 2014 .

[5]  C. Domain,et al.  Atomistic modeling of carbon Cottrell atmospheres in bcc iron , 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

[6]  Alfredo Caro,et al.  Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys , 2010, 1012.5082.

[7]  C. Domain,et al.  Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in α-iron , 2011 .

[8]  T. Neeraj,et al.  Interactions between carbon solutes and dislocations in bcc iron , 2010 .

[9]  S. B. Biner,et al.  Solute and dislocation junction interactions , 2008 .

[10]  C. Becquart,et al.  Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory , 2008, 0809.1520.

[11]  C. Domain,et al.  Atomistic modeling of an Fe system with a small concentration of C , 2007 .

[12]  D. Bacon,et al.  Computer simulation of the interaction of carbon atoms with self-interstitial clusters in α-iron , 2007 .

[13]  Pekka Koskinen,et al.  Structural relaxation made simple. , 2006, Physical review letters.

[14]  Seungwu Han,et al.  Development of an interatomic potential for phosphorus impurities in α-iron , 2004 .

[15]  Sven Vandeputte,et al.  Competition between grain boundary segregation and Cottrell atmosphere formation during static strain aging in ultra low carbon bake hardening steels , 2004 .

[16]  E. Carter,et al.  Carbon dissolution and diffusion in ferrite and austenite from first principles , 2003 .

[17]  G. Smith,et al.  Three-dimensional atomic-scale mapping of a cottrell atmosphere around a dislocation in iron , 2000 .

[18]  R. LeSar,et al.  Dislocation motion in the presence of diffusing solutes: a computer simulation study , 2000 .

[19]  Blavette,et al.  Three-dimensional atomic-scale imaging of impurity segregation to line defects , 1999, Science.

[20]  Jörg Stadler,et al.  IMD: A Software Package for Molecular Dynamics Studies on Parallel Computers , 1997 .

[21]  W. Smith.  Foundations of Materials Science and Engineering , 1993 .

[22]  A. Cochardt,et al.  Interaction between dislocations and interstitial atoms in body-centered cubic metals , 1955 .

[23]  A. Cottrell,et al.  Dislocation Theory of Yielding and Strain Ageing of Iron , 1949 .