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Lattice dynamical simulation of methane hydrate

Journal of Natural Gas Chemistry 2010年第1期19卷 43-46页

作者： Lin Wang, Shunle Dong Physics Department, College of Information Science and Engineering, Ocean University of China, Qingdao 266100, Shandong, China Physics Department College of Information Science and Engineering Ocean University of China Qingdao 266100 Shandong China

INS （inelastic neutron scattering） spectrum of methane hydrate was measured on MARI （a direct-geometry chopper spectrometer） at Ruther-ford Appleton Laboratory, UK. Compared with ice Ih, it is found that the whole spectrum of methane hydrate moves toward high-energy by about 1.5 meV. Using lattice dynamical （LD） technique, computer simulations of methane hydrate were carried out. In the simulations, four potential models （BE TIP3P, TIP4P, MCY） were employed to calculate the phonon density of states （PDOS）. Comparing the calculated PDOS spectrum with the experimental spectrum, it is found that BF, TIP4P, and TIP3P potential lattices give out well-separated translational and librational bands while MCY potential lattice is unstable to do so and this model is not suitable to describe hydrate system.

关键词： methane hydrate inelastic neutron scattering lattice dynamical simulation

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Mictomagnetism and suppressed thermal conduction of the prototype high-entropy alloy CrMnFeCoNi

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Journal of Materials Science & Technology 2022年第4期99卷 55-60页

作者： Jianyan Yang Weijun Ren Xinguo Zhao Tatsuya Kikuchi Ping Miao Kenji Nakajima Bing Li Zhidong Zhang Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China J-PARC Center Japan Atomic Energy AgencyTokai 319-1112IbarakiJapan Institute of Materials Structure Science High Energy Accelerator Research Organization(KEK)Tokai 319-1106IbarakiJapan Institute of High Energy Physics Chinese Academy of SciencesBeijing 100049China China Spallation neutron Source Science Center Dongguan 523803GuangdongChina

High-entropy alloys are characteristic of extensive atomic occupational disorder on high-symmetric lattices,differing from traditional ***,we investigate the magnetic and thermal transport properties of the prototype face-centered-cubic high-entropy alloy CrMnFeCoNi by combining physical properties measurements and neutron ***-current and alternating-current magnetizations measurements indicate a mictomagnetic behavior with coexisting antiferromagnetic and ferromagnetic interactions below room temperature and three anomalies are found at about 80,40,and 20 K,which are related to the paramagnetic to antiferromagnetic transition,the antiferromagnetic to ferromagnetic transition,and the spin freezing,*** electrical and thermal conductivities are significantly reduced compared to Ni,and the temperature dependence of lattice thermal conductivity exhibits a glasslike *** neutron scattering measurements suggest weak anharmonicity so that the thermal transport is expected to be dominated by the defect scattering.

关键词： High-entropy alloys Magnetism inelastic neutron scattering Lattice dynamics Thermal conductivity

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The Boson peak in confined water： An experimental investigation of the liquid-liquid phase transition hypothesis

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Frontiers of physics 2015年第5期10卷 43-49页

作者： Francesco Mallamace Carmelo Corsaro Domenico Mallamace Zhe Wang Sow-Hsin Chen Department of Nuclear Science and Engineering Massachusetts Institute of Technology Cambridge MA 02139 USA Dipartimento di Fisica e Scienze della Terra Universita di Messina I-98166 Messina Italy Consiglio Nazionale delle Ricerche-IPCF Messina I-98166 Messina Italy Dipartimento di Scienze dell'Ambiente della Sicurezza del Territorio degli Alimentie e della Salute Universit5 di Messina Viale F. Stagno d'Alcontres 31 98166 Messina Italy

The Boson peak （BP） of deeply cooled confined water is studied by using inelastic neutron scattering （INS） in a large interval of the （P, T） phase plane. By taking into account the different behavior of such a collective vibrational mode in both strong and fragile glasses as well as in glass-forming materials, we were able to determine the Widom line that characterizes supercooled bulk water within the frame of the liquid-liquid phase transition （LLPT） hypothesis. The peak frequency and width of the BP correlated with the water polymorphism of the LLPT scenario, allowing us to distinguish the ＂low-density liquid＂（LDL） and ＂high-density liquid＂（HDL） phases in deeply cooled bulk water. Moreover, the BP properties afford a further confirmation of the Widom line temperature Tw as the （P, T） locus in which the local structure of water transforms from a predominately LDL form to a predominately HDL form.

关键词： supercooled water liquid-liquid phase transition (LLPT) inelastic neutron scattering

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