کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1785926 1023399 2014 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Development of lattice inversion modified embedded atom method and its applications
ترجمه فارسی عنوان
توسعه روش اتم تعبیه شده اصلاح شده شبکه و کاربرد آن
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
چکیده انگلیسی


• We propose a simplified LI-MEAM model by the lattice inversion method.
• The developed potential reproduces well various physical properties of bcc-Fe.
• LI-MEAM predicts better melting points of nanoparticles than other MEAM variants.

The modified embedded atom method (MEAM) has been widely used in describing the physical properties of elemental crystals, alloys and compounds with multiple lattice structures. We report here the development of a reliable procedure to reduce the complexity of the MEAM formalism by removing the many-body screening function. In the proposed formulation, the interatomic pair potential is obtained by applying Chen-Möbius lattice inversion up to fifth nearest neighbors, so that the cohesive energy curve can be reproduced faithfully. The newly developed model (Lattice Inversion MEAM, LI-MEAM), which can be viewed as a direct extension of the embedded atom method (EAM), no longer requires the computation of many-body screen functions and has fewer adjustable parameters than MEAM. As an illustration, we optimized the potential parameters of body centered cubic iron (bcc-Fe). The values of the calculated physical properties agree well with experimental results. We further investigated the size-dependent melting behavior of bcc-Fe nanoparticles (NPs) with particle size ranging from 725-atom (∼25 Å) to 22899-atom (∼80 Å) using replica exchange molecular dynamics (REMD) simulations. Our simulations show advantages of LI-MEAM in modeling of the melting process and quantitatively reveals that the liquid skin melting (LSM) process of bcc-Fe NPs.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Current Applied Physics - Volume 14, Issue 12, December 2014, Pages 1794–1802
نویسندگان
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