Interatomic Potential for InP
Autor: | Dariusz Chrobak, Anna Majtyka-Piłat, Grzegorz Ziółkowski, Artur Chrobak |
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Jazyk: | angličtina |
Rok vydání: | 2022 |
Předmět: |
indium phosphide
molecular dynamics simulations interatomic potential phase transformation native point defects Technology Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 |
Zdroj: | Materials, Vol 15, Iss 14, p 4960 (2022) |
Druh dokumentu: | article |
ISSN: | 1996-1944 |
DOI: | 10.3390/ma15144960 |
Popis: | Classical modeling of structural phenomena occurring in InP crystal, for example plastic deformation caused by contact force, requires an interatomic interaction potential that correctly describes not only the elastic properties of indium phosphide but also the pressure-induced reversible phase transition B3↔B1. In this article, a new parametrization of the analytical bond-order potential has been developed for InP. The potential reproduces fundamental physical properties (lattice parameters, cohesive energy, stiffness coefficients) of the B3 and B1 phases in good agreement with first-principles calculations. The proposed interaction model describes the reversibility of the pressure-induced B3↔B1 phase transition as well as the formation of native point defects in the B3 phase. |
Databáze: | Directory of Open Access Journals |
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