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Empirical interatomic potentials optimized for phonon properties

npj Computational Materials 2017年第1期3卷 227-233页

作者： Andrew Rohskopf Hamid R.Seyf Kiarash Gordiz Terumasa Tadano asegun henry George W.Woodruff School of Mechanical Engineering Georgia Institute of TechnologyAtlantaGA 30332USA Center for Materials Research by Information Integration National Institute for Materials ScienceTsukuba 305-0047Japan School of Materials Science and Engineering Georgia Institute of TechnologyAtlantaGA 30332USA Heat Lab Georgia Institute of TechnologyAtlantaGA 30332USA

Molecular dynamics simulations have been extensively used to study phonons and gain insight,but direct comparisons to experimental data are often difficult,due to a lack of accurate empirical interatomic potentials for different *** a result,this issue has become a major barrier to realizing the promise associated with advanced atomistic-level modeling ***,we present a general method for specifically optimizing empirical interatomic potentials from ab initio inputs for the study of phonon transport properties,thereby resulting in phonon optimized *** method uses a genetic algorithm to directly fit the empirical parameters of the potential to the key properties that determine whether or not the atomic level dynamics and most notably the phonon transport are described properly.

关键词： phonon empirical thereby

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Rethinking phonons:The issue of disorder

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npj Computational Materials 2017年第1期3卷 44-51页

作者： Hamid Reza Seyf Luke Yates Thomas L.Bougher Samuel Graham Baratunde A.Cola Theeradetch Detchprohm Mi-Hee Ji Jeomoh Kim Russell Dupuis Wei Lv asegun henry George W.Woodruff School of Mechanical Engineering Georgia Institute of TechnologyAtlantaGAUSA Heat Lab Georgia Institute of TechnologyAtlantaGAUSA School of Materials Science and Engineering Georgia Institute of TechnologyAtlantaGAUSA School of Electrical Engineering and Computer Science Georgia Institute of TechnologyAtlantaGAUSA

Current understanding of phonons treats them as plane waves/quasi-particles of atomic vibration that propagate and *** problem is that conceptually,when any level of disorder is introduced,whether compositional or structural,the character of vibrational modes in solids changes,yet nearly all theoretical treatments continue to assume phonons are still *** example,the phonon contributions to alloy thermal conductivity(TC)rely on this assumption and are most often computed from the virtual crystal approximation(VCA).Good agreement is obtained in some cases,but there are many instances where it fails—both quantitatively and ***,we show that the conventional theory and understanding of phonons requires revision,because the critical assumption that all phonons/normal modes resemble plane waves with well-defined velocities is no longer valid when disorder is *** we show,surprisingly,that the character of phonons changes dramatically within the first few percent of impurity concentration,beyond which phonons more closely resemble the modes found in amorphous *** then utilize a different theory that can treat modes with any character and experimentally confirm its new insights.

关键词： alloy character utilize

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