Path-integral simulation of ice VII: Pressure and temperature effects
نویسندگان
چکیده
منابع مشابه
Protonic diffusion in high-pressure ice VII.
Near ambient pressures, molecular diffusion dominates protonic diffusion in ice. Theoretical studies have predicted that protonic diffusion will dominate at high pressures in ice. We measured the protonic diffusion coefficient for the highest temperature molecular phase of ice VII at 400 kelvin over its entire stable pressure region. The values ranged from 10(-17) to 10(-15) square meters per s...
متن کاملConvergent Raman features in high density amorphous ice, ice VII, and ice VIII under pressure.
The high-pressure behavior of H(2)O ice at temperatures below 100 K has been investigated to 20 GPa by Raman spectroscopy. Between 10 and 80 K, high density amorphous (hda) ice formed from ice I(h) undergoes a phase transition near 5 GPa to ice VII' and a transition at 14 GPa to a different phase. At 14 GPa, a new low-frequency band appears at ~150 cm(-1) that steeply increases in frequency wit...
متن کاملPressure-induced dissociation of water molecules in ice VII
The neutron diffraction pattern of D2O ice was recently measured at pressures up to 52 GPa by Guthrie et al., who proposed an octahedral interstitial model for ice at pressures above 13 GPa to account for the deviation of the observed crystal structure from that of ice VII. In this article, the octahedral interstitial model was re-examined in terms of the interstitial occupancy and X-ray Raman ...
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The pressure dependences of sound velocities, refractive index and elastic constants in ice-VII phase have been determined up to 8 GPa at 300 K by high-pressure Brillouin spectroscopy developed for a single molecular crystal grown in a diamond anvil cell. The Cauchy relation of C12=C44 was found at each pressure. This result suggests that the interactions between the oxygen atoms can be describ...
متن کاملexistence and approximate $l^{p}$ and continuous solution of nonlinear integral equations of the hammerstein and volterra types
بسیاری از پدیده ها در جهان ما اساساً غیرخطی هستند، و توسط معادلات غیرخطی بیان شده اند. از آنجا که ظهور کامپیوترهای رقمی با عملکرد بالا، حل مسایل خطی را آسان تر می کند. با این حال، به طور کلی به دست آوردن جوابهای دقیق از مسایل غیرخطی دشوار است. روش عددی، به طور کلی محاسبه پیچیده مسایل غیرخطی را اداره می کند. با این حال، دادن نقاط به یک منحنی و به دست آوردن منحنی کامل که اغلب پرهزینه و ...
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ژورنال
عنوان ژورنال: Chemical Physics
سال: 2015
ISSN: 0301-0104
DOI: 10.1016/j.chemphys.2015.09.011