Summary
Considerable effort has been given for some years to developing models of interatomic forces aimed at accounting for bond directionality in liquid and amorphous state calculations. Models involving three-body potentials have been especially useful for computer simulation studies of liquid and amorphous states in elemental semiconductors and binary chalcogenides of group-IV elements, starting with the work of Stillinger and Weber on silicon. However, pair potential models that may still account for the main effects of angular dependences of the effective interatomic forces, though at a primitive level, are desirable from the viewpoint of liquid structure theory. Developments in this direction are briefly reviewed, with particular emphasis on bond particle models for the structure of liquid and amorphous germanium. We also discuss the relation between liquid structure in a bond-particle model and crystallization accompanied by electron localization and volume expansion, as observed in elemental and III-V polar semiconductors.
Riassunto
Si discutono gli sviluppi di modelli di forze interatomiche appropriati agli stati liquido e amorfo di sistemi covalenti, con le caratteristiche di direzionalità provenienti dal legame chimico. In particolare, opportuni potenziali a tre corpi sono stati ampiamente usati, a partire dal lavoro di Stillinger e Weber sul silicio e mediante tecniche di simulazione numerica, per lo studio della struttura liquida e amorfa degli elementi semiconduttori del IV gruppo e dei loro calcogenuri binari. Tuttavia, modelli descritti in termini di potenziali di coppia appropriati, che possano tener conto, seppur ad un livello primitivo, degli effetti principali di dipendenze angolari nelle forze interatomiche efficaci, hanno interesse in relazione alla teoria meccanico-statistica dello stato liquido. In quest'ambito si dà particolare attenzione a modelli che usano particelle di legame per trattare la struttura di stati disordinati del germanio. Si discute anche la connessione tra la struttura liquida in un tale modello e un processo di cristillazizzazione accompagnato da localizzazione elettronica e da espansione di volume, quale si osserva in semiconduttori dei gruppi IV e III–V.
Резюме
В последние несколъко лет предпринятЫ значителънЫе усилия для равития моделей межатомнЫх сил с целъю объяснения направленности связей при расчетах структурЫ жидкого и аморфного состояний. Модели, включаюше трехчастичнЫе потенциалЫ, явлются особенно удобнЫми для численного моделирования жидкого и аморфного состояний в злементарнЫх полупроводниках и бинарнЫх халчкогенидах злементов IV-группЫ, начиная с раборЫ Стилингера и Вебера на кремнии. Однако, модели парного потениала, котрЫе могут еше объяснитъ главнЫе зффектЫ угловЫх зависимотей зффективнЫх межатомнЫх сил, хотя на примитивном уровне, бЫли бЫ желателънЫ с точки зрения теории структурЫ жидкости. Предлается краткий обзор этих подходов, причем особое внимание уделяется моделям связаннЫх частиц, для структурЫ жидкого и аморфного германия. МЫ также обсуждаем соотношение между структурой жидкости в модели связаннЫх частиц и кристаллизацией, которая сопровождается увеличечнием обьма, которое наблюдается в злементарнЫх и полярнЫх III–V полупроводникх.
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Badirkhan, Z., Ferrante, A., Rovere, M. et al. Statistical mechanical models for liquid and amorphous structure in covalently bonded systems. Il Nuovo Cimento D 12, 619–632 (1990). https://doi.org/10.1007/BF02453314
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DOI: https://doi.org/10.1007/BF02453314