Finnis-sinclair势
Web采用所构建的长程F-S势函数,对连续升温过程中γ-Fe→δ-Fe→液态Fe的相变过程进行了分子动力学(MD)模拟。结果表明,计算得到的γ-Fe,δ-Fe以及液态Fe的微观结构(径向分布函数、配位数)和宏观物性(密度)都能与实验结果吻合很好,但相变温度点与实验值的偏差较大,推测是由过快升温速度造成的过热度过高 ... WebFinnis–Sinclair (FS) potential developed by Wilson and Mendelev [3]. The systems studied in the simulations are given in Table 1. In order to avoid any surface effect, periodic boundary conditions are applied in all the direc-tions. Free solidification approach [2] is adopted in mea-suring the interface velocity and sandwich method is used
Finnis-sinclair势
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Web本文采取Quantum Sutton-Chen原子嵌入势函数(QSC-EAM)数据库，QSC-EAM势函数拟合过程中引入了量子信息，是一种高精度的长程Finnis-Sinclair势函数，目前被广泛应用于Cu、Ni、Au、Ag、Pt等十几种金属及其合金性能的分子动力学模拟。 Web带点对相互作用势：Coulombic, point-dipole. 多体作用势：EAM, Finnis/Sinclair EAM, modified EAM(MEAM), Stillinger-Weber, Tersoff, AIREBO, ReaxFF. 粗粒化作用势：DPD, GayBerne, Resquared, Colloidal, DLVO. 介观作用势：granular, Peridynamics.
WebSep 11, 2015 · MD simulations are carried out using LAMMPS software and the Finnis–Sinclair interatomic potential developed by Wilson and Mendelev is used to describe the interatomic interactions. It is observed that addition of small amount of impurity (0.1 % Zr) increases the interface growth velocity of pure Ni during solidification. … WebTwenty five years of Finnis–Sinclair potentials In 1984, the paper, entitled A simple empirical N-body potential for transition metals by M.W. Finnis and J.E. Sinclair appeared in Philosophical Magazine A [1]. Twenty five years later, with more than 1500 citations, it is the most cited article in the Philosophical Magazine A series (1978–2002).
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WebJan 7, 2008 · We have performed coexistence phase molecular dynamics (MD) simulations to investigate the melting curve of tantalum over a wide range of pressures. To ensure faithful MD simulations, three types of potentials, including the extended Finnis-Sinclair (EFS) potential, the long-range empirical potential (LREP), and the force-matching (FM) …
WebVanadium (V)-based alloys are potential candidates for structural materials of fusion reactors because of their excellent properties; recently, the V-Ti-Ta alloy has received considerable attention. The irradiation-resistant performance is significant for the development and application of fusion reactor materials. In this study, combining with our … is hypothesize a wordWebHere, we present a comprehensive evaluation of machine learning IAPs (ML-IAPs) based on four local environment descriptors—atom-centered symmetry functions (ACSF), smooth … is hypothyroidism a va disabilityWebJul 18, 2024 · For the Ni-Ti binary potential function, Lai et al. applied the embedded Finnis–Sinclair (EAM-FS) atomic potential for the first time to describe the interatomic interactions of NiTi alloys. After that, Zhong et al. [ 19 ] improved the potential function established by Lai et al. to study the phase transformation and mechanical behavior of ... kennley corporationWebThe EAM is related to the second moment approximation to tight binding theory, also known as the Finnis-Sinclair model. These models are particularly appropriate for metallic systems. Embedded-atom methods are widely used in molecular dynamics simulations. Model simulation kennon family lawWebMar 1, 1990 · Abstract Finnis–Sinclair potentials are developed for computer simulations in which van der Waals type interactions between well separated atomic clusters are as … kennon aharan eco park and resortWebϕ就是二体势 (pairwise interactions)，它是原子类型α、β和原子间距rij的函数。 F为多体势，称作embedding energy (嵌入势)，等于其它原子j在原子i处贡献的电子密度之和与原子i作用而产生的势能，它取决于i的原子类型α和i处的电子密度。 is hypothyroidism a risk factor for strokeis hypothyroidism chronic condition