Thermodynamics of nanoalloys.
نویسنده
چکیده
This article reviews recent advances in our understanding of how temperature affects the structure and the phase of multimetallic nanoparticles. Focusing on bimetallic systems, we discuss the interplay of size, shape and chemical order on the stable configurations at thermal equilibrium. Besides some considerations about experimental evidence for thermally-induced transformations, most insight is generally gained from theory and computation. The perspectives offered by mesoscopic approaches (i.e. corrected from the bulk) and atomistic simulations complement each other and often provide detailed information about the respective roles of coordination, composition and more generally surface effects to be evaluated. Order-disorder transitions and the melting phase change are strongly altered in nanoscale systems, and we describe how they possibly impact entire phase diagrams.
منابع مشابه
Correction: Study of structures and thermodynamics of CuNi nanoalloys using a new DFT-fitted atomistic potential.
Correction for 'Study of structures and thermodynamics of CuNi nanoalloys using a new DFT-fitted atomistic potential' by Emanuele Panizon et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c5cp00215j.
متن کاملStudy of structures and thermodynamics of CuNi nanoalloys using a new DFT-fitted atomistic potential.
Shape, stability and chemical ordering patterns of CuNi nanoalloys are studied as a function of size, composition and temperature. A new parametrization of an atomistic potential for CuNi is developed on the basis of ab initio calculations. The potential is validated against experimental bulk properties, and ab initio results for nanoalloys of sizes up to 147 atoms and for surface alloys. The p...
متن کاملGold-palladium core@shell nanoalloys: experiments and simulations.
In this work, we report a facile synthesis route, structural characterization, and full atomistic simulations of gold-palladium nanoalloys. Through aberration corrected-STEM, UV-vis spectroscopy and EDS chemical analysis, we were able to determine that Au(core)-Pd(shell) bimetallic nanoparticles were formed. Using different computational approaches, we were capable of establishing how the size ...
متن کاملPhase Diagram of Continuous Binary Nanoalloys: Size, Shape, and Segregation Effects
The phase diagrams of continuous binary nanoalloys are important in providing guidance for material designs and industrial applications. However, experimental determination of the nano-phase diagram is scarce since calorimetric measurements remain quite challenging at the nanoscale. Based on the size-dependent cohesive energy model, we developed a unified nano-thermodynamic model to investigate...
متن کاملDeveloping thermodynamic stability diagrams for equilibrium-grain-size binary alloys
Bulk computational thermodynamics are extended to model binary poly/nanocrystalline alloys by incorporating grain boundary energies computed by a multilayer adsorption model. A new kind of stability diagram for equilibrium-grain-size poly/nanocrystalline alloys is developed. Computed results for Zr-doped Fe are validated by prior experiments and provide new physical insights regarding stabiliza...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 17 42 شماره
صفحات -
تاریخ انتشار 2015