Thermodynamic stability of nanometre-sized Cu3Au systems

Delogu F.

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Thermodynamic stability of nanometre-sized Cu3Au systems

机译：纳米级Cu3Au系统的热力学稳定性

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Classical molecular dynamics simulations have been used to investigate the order-to-disorder transition in bulk and nanometre-sized Cu3Au systems. The Helmholtz free energy difference between ordered and disordered phases was evaluated at different temperatures through the Bennett's method. The change of free energy differences with temperature was employed to identify the transition temperatures. The obtained information was used to study the dynamics of a nanometre-sized Cu3Au particle in a He gas thermostat at the transition temperature. It is shown that the system underwent rapid fluctuation in the chemical order degree related to the formation of vacancies and of atoms with defective coordination. Additional information on surface energies was also gained through a thermodynamic description of the transition process.

机译：经典的分子动力学模拟已用于研究块状和纳米级Cu3Au系统中的有序到无序跃迁。通过贝内特方法在不同温度下评估了有序相和无序相之间的亥姆霍兹自由能差。使用自由能差随温度的变化来确定转变温度。获得的信息用于研究氦气恒温器中转变温度下纳米级Cu3Au粒子的动力学。结果表明，该体系经历了与空位和配位缺陷的原子形成有关的化学有序度的快速波动。还通过过渡过程的热力学描述获得了有关表面能的其他信息。

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《Nanotechnology》 |2011年第15期|共10页
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Delogu F.;
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1. Thermodynamic stability of nanometre-sized Cu3Au systems [J] . Delogu F. Nanotechnology . 2011,第15期

机译：纳米级Cu3Au系统的热力学稳定性
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Thermodynamic stability of nanometre-sized Cu3Au systems

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