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Productos de descomposición de la fosfina bajo presión: ¿PH2 estable y superconductor?
Andrew Shamp1, Tyson Terpstra1, Tiange Bi1
1Department of Chemistry, State University of New York at Buffalo , Buffalo, New York 14260-3000, United States.
Journal of the American Chemical Society
|January 19, 2016
Resumen
Los hidratos de fósforo de alta presión (PHn) se investigaron utilizando algoritmos evolutivos y la teoría funcional de la densidad. Se descubrieron fases PH2 metálicas estables, que exhiben superconductividad con temperaturas críticas de hasta 76 K.
Área de la Ciencia:
- Ciencias de los materiales
- Física de la materia condensada
- Química computacional
Sus antecedentes:
- Los hidratos de fósforo (PHn) son de interés por sus potenciales propiedades superconductoras a alta presión.
- Comprender el diagrama de fase de PHn en condiciones extremas es crucial para el descubrimiento de nuevos superconductores.
Objetivo del estudio:
- Para predecir las fases más estables de los hidratos de fósforo (PHn, n=1-6) a altas presiones (100-200 GPa).
- Para investigar las propiedades superconductoras de las fases estables previstas.
Principales métodos:
- Utilizó algoritmos evolutivos (EA) combinados con cálculos de la teoría funcional de densidad (DFT).
- Estabilidad dinámica calculada y temperaturas críticas superconductoras (Tc) para las fases previstas.
Principales resultados:
- La fosfina (PH3) es inestable a 100-200 GPa, se descompone en fases elementales, PH2 y H2.
- Se identificaron tres fases PH2 metálicas dinámicamente estables, incluidas 5FU-C2/m, I4/mmm y 2FU-C2/m.
- Temperaturas críticas superconductoras calculadas (Tc) de 70 K y 76 K para las fases I4/mm y 2FU-C2/m, respectivamente.
Conclusiones:
- Las fases de PH2 estables previstas son candidatos potenciales para la superconductividad observada en la fosfina a 207 GPa.
- Estos hallazgos contribuyen a la búsqueda de nuevos superconductores de alta presión.
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