Zobrazeno 1 - 10 of 263 pro vyhledávání: '"Pickard, CJ"'
1
Visualizing Energy Landscapes through Manifold Learning
Autor: Shires, BWB, Pickard, CJ
Energy landscapes provide a conceptual framework for structure prediction, and a detailed under- standing of their topological features is necessary to develop efficient methods for their exploration. The ability to visualise these surfaces is essent
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21e5513d81e0e54f88c9789fd30be168
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2
Multiple superionic states in helium–water compounds
Autor: Liu, C, Gao, H, Wang, Y, Needs, RJ, Pickard, CJ, Sun, J, Wang, HT, Xing, D
Superionic states are phases of matter that can simultaneously exhibit some of the properties of a liquid and of a solid. For example, in superionic ice, hydrogen atoms can move freely while oxygen atoms are fixed in their sublattice. “Superionicit
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb0251af88893951ac60d0dda5c40430
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3
High pressure chemical reactivity and structural study of the Na-P and Li-P systems
Autor: Leversee, RA, Rode, K, Greenberg, E, Prakapenka, VB, Smith, JS, Kunz, M, Pickard, CJ, Stavrou, E
Pressure enables the synthesis of (Na/Li)3P compounds at RT bypassing established chemical methods while at higher pressure, both undergo a pressure-induced phase transition.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6c2e4a185cf3789c4cd7d453be6f446
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4
Prediction of quasi-one-dimensional superconductivity in metastable two-dimensional boron
Autor: Chen, T, Gu, Q, Chen, Q, Wang, X, Pickard, CJ, Needs, RJ, Xing, D, Sun, J
Two-dimensional (2D) boron has been predicted to exhibit various structural polymorphs and interesting physics, including superconductivity, ideal strength, negative Possion’s ratio, and a higher thermal conductivity than graphene, etc. However, th
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::312ce2eb35b28b020a1adedd5905c421
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5
The discontinuous effect of pressure on twin boundary strength in MgO
Autor: Van Driel, J, Schusteritsch, G, Brodholt, JP, Dobson, DP, Pickard, CJ
MgO makes up about 20% of the Earth’s lower mantle; hence, its rheological behaviour is important for the dynamics and evolution of the Earth. Here, we investigate the strength of twin boundaries from 0 to 120 GPa using DFT calculations together wi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba5a0b7065c0100c0ebbc699b09615f7
https://www.repository.cam.ac.uk/handle/1810/306380
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6
Akademický článek
. The coupled effects of mantle mixing and a water-dependent viscosity on the surface ocean. Phys. Chem. Minerals 47, 11
Autor: van Driel, J, Schusteritsch, G, Brodholt, John Peter, Dobson, DP, Pickard, CJ
Publikováno v: van Driel, J Schusteritsch, G Brodholt, John Peter Dobson, DP Pickard, CJ . . The coupled effects of mantle mixing and a water-dependent viscosity on the surface ocean. Phys. Chem. Minerals 47, 11. Physics and chemistry of minerals. 2019
Physics and chemistry of minerals
Externí odkaz: http://hdl.handle.net/10852/75872
https://www.duo.uio.no/bitstream/handle/10852/75872/1/PCM20-van%2BDriel-MgO-twin%2Bbound%2Bstrength.pdf
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7
Managing uncertainty in data-derived densities to accelerate density functional theory
Autor: Fowler, AT, Pickard, CJ, Elliott, JA
Publikováno v: Journal of Physics: Materials. 2:034001
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free density f
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::06727b5b9a5a332149439d9512cea1b2
https://doi.org/10.1088/2515-7639/ab0b4a
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8
Postaragonite phases of CaCO3 at lower mantle pressures
Autor: Smith, D, Lawler, KV, Martinez-Canales, M, Daykin, AW, Fussell, Z, Smith, GA, Childs, C, Smith, JS, Pickard, CJ, Salamat, A
The stability, structure and properties of carbonate minerals at lower mantle conditions has significant impact on our understanding of the global carbon cycle and the composition of the interior of the Earth. In recent years, there has been signific
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3cea2e64f923b8e05248033dfb92ab3
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9
Stochastic generation of complex crystal structures combining group and graph theory with application to carbon
Autor: Shi, X, He, C, Pickard, CJ, Tang, C, Zhong, J
A method is introduced to stochastically generate crystal structures with defined structural characteristics. Reasonable quotient graphs for symmetric crystals are constructed using a random strategy combined with space group and graph theory. Our al
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ef39995aa4d7a57c53a4648b9d507ed
https://www.repository.cam.ac.uk/handle/1810/274096
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10
Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Enroute to Room-temperature Superconductivity
Autor: Peng, F, Sun, Y, Pickard, CJ, Needs, RJ, Wu, Q, Ma, Y
Room-temperature superconductivity has been a long-held dream and an area of intensive research. Recent experimental findings of superconductivity at 200 K in highly compressed hydrogen (H) sulfides have demonstrated the potential for achieving room-
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9e47d972dfa5b9a4cc38bdee1256b41
https://www.repository.cam.ac.uk/handle/1810/267416
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