Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy–copper clusters in bcc-Fe
Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy–copper clusters in bcc-Fe
复制标题
振动对纳米沉淀物热力学的贡献：bcc-Fe 中的空位-铜簇
DOI：
10.1088/0953-8984/24/22/225402
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
F. Bergner
中科院分区：
文献类型：
--
作者：
M. Talati;M. Posselt;G. Bonny;A. Al;F. Bergner
在谐波近似下研究了晶格振动对由空位和/或铜组成的 bcc-Fe 中纳米级相干团簇热力学的影响。基于 Metropolis Monte Carlo 模拟的晶格内模拟退火和分子动力学的晶格外弛豫相结合，可在 T = 0 K 时获得最稳定的团簇构型。使用了在 Fe-Cu 系统嵌入原子方法框架内建立的最新原子间势。纯bcc-Fe和fcc-Cu的总自由能以及空位-铜簇的总形成自由能和总结合自由能在有限温度下确定。我们的结果与之前使用多体原子间势和第一原理方法进行的研究的可用数据进行了比较。为了在速率理论和物体动力学蒙特卡罗模拟中进一步应用，本研究中评估的振动效应包含在先前开发的分析拟合公式中。
The effects of lattice vibration on the thermodynamics of nanosized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated within the harmonic approximation. A combination of on-lattice simulated annealing based on Metropolis Monte Carlo simulations and off-lattice relaxation by molecular dynamics is applied to obtain the most stable cluster configurations at T = 0 K. The most recent interatomic potential built within the framework of the embedded-atom method for the Fe–Cu system is used. The total free energy of pure bcc-Fe and fcc-Cu as well as the total formation free energy and the total binding free energy of the vacancy–copper clusters are determined for finite temperatures. Our results are compared with the available data from previous investigations performed using many-body interatomic potentials and first-principles methods. For further applications in rate theory and object kinetic Monte Carlo simulations, the vibrational effects evaluated in the present study are included in the previously developed analytical fitting formulae.
影响因子：
3.7
作者：
Nagai, Y;Takadate, K;Hasegawa, M
通讯作者：
Hasegawa, M
影响因子：
3.3
作者：
Koichi Sato;T. Ihara;H. Sakurai;T. Yoshiie;Qiu Xu
通讯作者：
Koichi Sato;T. Ihara;H. Sakurai;T. Yoshiie;Qiu Xu