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Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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A phase transition is the process in which a substance changes from one state of matter to another, like from a solid to a liquid, liquid to gas, or vice versa, at a specific temperature and under given pressure conditions. This change is spontaneous and is affected by alterations in temperature and pressure. These parameters impact the strength of the forces between molecules (intermolecular forces) in the substance.During a phase transition, both the initial and final phases of the substance...
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A phase diagram is a graphical representation of the physical states of a substance under different conditions of temperature and pressure. It shows the boundaries between solid, liquid, and gas phases and the conditions at which these phases coexist in equilibrium. An area in a phase diagram represents a single phase, whereas lines or phase boundaries represent the equilibrium between two phases.In the phase diagram of water, the boundary line between the solid and liquid states illustrates...
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The temperature-composition phase diagram of two solids, A and B, which are immiscible in the solid phase but form miscible liquids, shows that when the temperature is low, these two exist as separate, pure solids (A and B). As the temperature increases, they transition into a single-phase liquid solution where A and B coexist. Moving from point a1 to a2 in the phase diagram, the composition changes such that solid B begins to separate from the solution, enriching the remaining liquid with A.
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Relación entre la estructura local y las transiciones de fase de una solución sólida desordenada.

Ilya Grinberg1, Valentino R Cooper, Andrew M Rappe

  • 1Department of Chemistry and Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA.

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|November 1, 2002
PubMed
Resumen
Este resumen es generado por máquina.

La disposición local de los cationes de zirconio (Zr) y titanio (Ti) en el titanato de zirconato de plomo (PZT) predice sus distorsiones estructurales. Este hallazgo ayuda a simular las transiciones de fase PZT y entender su complejo diagrama de fase.

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Área de la Ciencia:

  • Ciencia de los materiales Ciencia de los materiales.
  • Física del estado sólido Física del estado sólido
  • Materiales computacionales Ciencia de la ciencia.

Sus antecedentes:

  • El titanato de zirconato de plomo (PZT) es una solución sólida desordenada con excelentes propiedades electromecánicas, cruciales para aplicaciones piezoeléctricas.
  • PZT exhibe seis fases estructurales distintas a presión ambiente, cada una caracterizada por parámetros de celosía únicos y polarización eléctrica.
  • Comprender los orígenes microscópicos del complejo diagrama de fase y la estructura local de PZT es de gran interés científico.

Objetivo del estudio:

  • Investigar los orígenes microscópicos de las distorsiones estructurales y las transiciones de fase en PZT.
  • Establecer un modelo predictivo para la estructura local de PZT basado en el arreglo catiónico.
  • Para dilucidar la relación entre la composición Zr/Ti y el comportamiento de la fase PZT.

Principales métodos:

  • Los cálculos de la teoría funcional de la densidad (DFT) se emplearon para analizar los arreglos catiónicos y predecir las distorsiones estructurales.
  • Se utilizaron reglas químicas derivadas de DFT para desarrollar un modelo fenomenológico para simular estructuras PZT.
  • El modelo fue utilizado para explorar el impacto de la composición de Zr/Ti en entornos locales de átomos de Pb y transiciones de fase.

Principales resultados:

  • La disposición local de los cationes Zr y Ti predice con precisión las distorsiones de PZT de su estructura madre de perovskita.
  • Un modelo fenomenológico basado en reglas químicas derivadas de DFT simula con éxito las estructuras de PZT.
  • Se demostró que los cambios en la composición de Zr/Ti inducen transiciones de fase al alterar las poblaciones de varios entornos locales de átomos de Pb.

Conclusiones:

  • El arreglo catiónico local es un determinante clave de las fases y propiedades estructurales de la PZT.
  • El modelo fenomenológico desarrollado proporciona una herramienta valiosa para simular y comprender el comportamiento de PZT.
  • Este trabajo ofrece información fundamental sobre el complejo diagrama de fase de PZT, relevante para optimizar las aplicaciones piezoeléctricas.