First principles electronic and elastic properties of fresnoite Ba2TiSi2O8 (article)

This is the final version of the article. Available from IOP Publishing via the DOI in this record.The research materials supporting this publication can be accessed in ORE at http://hdl.handle.net/10871/30403Electronic, structural and elastic properties of fresnoite, Ba2TiSi2O8 (BTSO), are obtained via first principles calculations. The electronic properties having been comparatively analysed using both the generalised gradient approximation and the hybrid functional method. The indirect band gap of BTSO is found to change significantly through the choice of functional; it shows an increase from 3.79 eV to 5.72 eV. A small indirect gap of 0.33 eV is also present directly above the conduction band edge, which allows for small optical transitions similar to that of defect transitions. The titanium orbitals are dominant near the conduction band edge, with oxygen orbitals being the main contributor to the valence band edge. Dielectric and elastic properties of the material are also obtained, with the bulk modulus being 131.73 GPa and the elastic moduli along the [1 0 0] and [0 0 1] directions being 180.57 GPa and 102.56 GPa, respectively. Theoretical values for Raman frequencies are reported for BTSO. Finally, Bader charge analysis reveals the barium and titanium atoms in BTSO are comparable to their charges in BaTiO3. However, due to the presence of the Si–O bonds, oxygen exhibits a significant charge redistribution. Through the choice of functional, charge can become more localised on the oxygen atoms.Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service (www.archer.ac.uk). We acknowledge financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the United Kingdom, via the EPSRC Centre for Doctoral Training in Metamaterials (Grant No. EP/L015331/1)

Effect of charge transfer on band alignment in 2D|3D heterostructures: A study of HfS 2 | HfO 2 interfaces (article)

This is the final version. Available from the American Physical Society via the DOI in this record. The dataset associated with this article is in ORE at https://doi.org/10.24378/exe.4644HfS 2 | HfO 2 interfaces present a uniquely interesting study in band alignment. The band alignment between materials determines the viability of many electronic devices. We have modeled a variety of two-dimensional|three-dimensional (2D|3D) interfaces HfS 2 | HfO 2 interfaces, showing that the band alignment can change substantially depending on the geometric alignment. Our results have shown that there exists almost no electronic reconstruction when layers of HfS 2 are placed on a HfO 2 substrate. Conversely, when the in-plane connection between HfS 2 and HfO 2 is made (lateral), there is a more significant interface reconstruction present. In the latter case, all examples considered yielded a type I alignment, whereas in the case that layers were parallel to the HfO 2 substrate (stacked) we found that the alignment was either type I or type II with a very small difference between the valance band offsets of the two constituents. We show that the range in the barrier heights between these two systems can vary by up to 2.46 eV. This variation is driven by the amount of charge transfer across the interface and indicate that 2D|3D interfaces have considerably more tunability in their band alignment than 2D|2D or 3D|3D interfaces.Leverhulme TrustEngineering and Physical Sciences Research Counci

Predicting Phase Stability at Interfaces

This is the final version. Available on open access from the American Physical Society via the DOI in this recordData availability: The data that supports this Letter is openly available in ORE at https://doi.org/10.24378/exe.4966We present the RAFFLE methodology for structural prediction of the interface between two materials and demonstrate its effectiveness by applying it to MgO encapsulated by two layers of graphene. To address the challenge of interface structure prediction, our methodology combines physical insights derived from morphological features observed in related systems with an iterative machine learning technique. This employs physical-based methods, including void-filling and n-body distribution functions to predict interface structures. For the carbon-MgO encapsulated system, we have shown the rocksalt and hexagonal phases of MgO to be the two most energetically stable in the few-layer regime. We demonstrate that monolayer rocksalt is heavily stabilized by interfacing with graphene, becoming more energetically favorable than the graphenelike monolayer hexagonal MgO. The RAFFLE methodology provides valuable insights into interface behavior, and a route to finding new materials at interfaces.Engineering and Physical Sciences Research Council (EPSRC)Leverhulme Trus

Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles

Natural gas hydrates occur widely on the ocean-bed and in permafrost regions, and have potential as an untapped energy resource. Their formation and growth, however, poses major problems for the energy sector due to their tendency to block oil and gas pipelines, whereas their melting is viewed as a potential contributor to climate change. Although recent advances have been made in understanding bulk methane hydrate formation, the effect of impurity particles, which are always present under conditions relevant to industry and the environment, remains an open question. Here we present results from neutron scattering experiments and molecular dynamics simulations that show that the formation of methane hydrate is insensitive to the addition of a wide range of impurity particles. Our analysis shows that this is due to the different chemical natures of methane and water, with methane generally excluded from the volume surrounding the nanoparticles. This has important consequences for our understanding of the mechanism of hydrate nucleation and the design of new inhibitor molecules

Exercise referral for drug users aged 40 and over: results of a pilot study in the UK.

OBJECTIVES: To test whether older drug users (aged 40 and over) could be recruited to an exercise referral (ER) scheme, to evaluate the feasibility and acceptability and measure the impact of participation on health. DESIGN: Observational pilot. SETTING: Liverpool, UK. PARTICIPANTS: (1) 12 men and 5 women recruited to ER. (2) 7 specialist gym instructors. OUTCOME MEASURES: Logistic feasibility and acceptability of ER and associated research, rate of recruitment, level of participation over 8 weeks and changes in health. RESULTS: 22 gym inductions were arranged (recruitment time: 5 weeks), 17 inductions were completed and 14 participants began exercising. Attendance at the gym fluctuated with people missing weeks then re-engaging; in week 8, seven participants were in contact with the project and five of these attended the gym. Illness and caring responsibilities affected participation. Participants and gym instructors found the intervention and associated research processes acceptable. In general, participants enjoyed exercising and felt fitter, but would have welcomed more support and the offer of a wider range of activities. Non-significant reductions in blood pressure and heart rate and improvements in metabolic equivalents (METs; a measure of fitness) and general well-being were observed for eight participants who completed baseline and follow-up assessments. The number of weeks of gym attendance was significantly associated with a positive change in METs. CONCLUSIONS: It is feasible to recruit older drug users into a gym-based ER scheme, but multiple health and social challenges affect their ability to participate regularly. The observed changes in health measures, particularly the association between improvements in METs and attendance, suggest further investigation of ER for older drug users is worthwhile. Measures to improve the intervention and its evaluation include: better screening, refined inclusion/exclusion criteria, broader monitoring of physical activity levels, closer tailored support, more flexible exercise options and the use of incentives

ARTEMIS: Ab initio restructuring tool enabling the modelling of interface structures (article)

This is the final version. Available on open access from Elsevier via the DOI in this recordThe software associated with this article is located in ORE at: http://hdl.handle.net/10871/121480A program, ARTEMIS, has been developed for the study of interface structures. This software allows for the generation of interfaces by identifying lattice matches between two parent crystal structures. To allow for further exploration of the energetic space of the interface, multiple surface terminations parallel to the Miller plane, interface alignments and intermixings are used to generate sets of potential interfaces for each lattice match. These interface structures can then be used in atomic simulations to determine the most energetically favourable interface. The software reported here can help to both drastically reduce the work of generating and exploring interfaces, and aid in understanding of how the interface structure influences the subsequent properties. Using several test cases, we demonstrate how ARTEMIS can both identify the location of an interface in existing structures, and also predict an optimum interface separation based upon the parents’ atomic structures, which aims to accelerate and inform the study of interface science.Engineering and Physical Sciences Research Council (EPSRC

Modelling Parallel Oracle for Performance Prediction

Commission of the European Union Framework IV programme (Mercury project ESPRIT IV 20089); EPSRC PSTPA programme (GR/K40345)

Motif Minang Kaluak Paku Kacang Balimbiang pada Busana Kasual

Minangkabau sebagai salah satu suku bangsa yang mengisi kekhasan budaya Indonesia memiliki warisan budaya yang terpencar dalam berbagai aspek kehidupannya. Salah satu warisan budaya adalah seni ukir. Seni ukir yang dikembangkan dengan mengambil ide dari alam memiliki makna-makna filosofi bagi kehidupan masyarakat Minangkabau. Semua jenis ukiran yang dipahatkan di Rumah Gadang menunjukkan unsur penting pembentuk budaya Minangkabau bercerminkan kepada apa yang ada di alam. Salah satu ukiran pada rumah gadang yaitu kaluak paku. Kaluak paku adalah nama salah satu motif ukiran dalam adat Minangkabau. Berasal dari motif gulungan (kelukan/kaluak) pada ujung tanaman pakis (paku) yang masih muda. Ukiran kaluak paku rumah gadang melambangkan tanggung jawab seorang lelaki dalam adat Minangkabau kepada generasi penerus, sebagai ayah dari anak-anaknya dan sebagai mamak dari kemenakan (keponakan). Ukiran rumah gadang kaluak paku minangkabau inilah yang menjadi sumber ide penciptaan busana pada tugas akhir ini. Pada Penciptaan karya ini menggunakan beberapa metode, yaitu metode pendekatan estetis dan ergonomis, metode pengumpulan data dengan studi pustaka, dan motode penciptaan dengan teori Gustami Sp 3 tahap 6 Langkah. Dalam proses pembuatan karya dibutuhkan beberapa data, cara pengumpulan data acuan berdasarkan pengumpulan data pustaka yaitu berupa buku, jurnal pada media sosial, serta aplikasi pada smartphone seperti pinterest. Data yang dikumpulkan yang paling utama adalah gambar bentuk visual dari ukiran tanaman kaluak paku minangkabau dan busana kasual. Penciptaan karya yang dihasilkan yaitu berupa 8 busana kasual. Siluet pada kesuluruhan hasil karya yaitu memiliki siluet A yang mengembang pada bagian bawah. Pada penciptaan karya ini menggunakan bahan utama primisima. Perpaduan warna yang diterapkan menggunakan warna khas minangkabau yang diambil dari warna bendera adatnya “marawa” yaitu merah, hitam, dan kuning. Karya- karya yang dihasilkan dengan penggunaan warna tersebut sangat sesuai dengan tema yang mengangkat ukiran rumah gadang kaluak paku minangkabau. Kata Kunci : Minang, Kaluak Paku Kacang Balimbiang, Kasua

Transient Phenomena in Gene Expression after Induction of Transcription

When transcription of a gene is induced by a stimulus, the number of its mRNA molecules changes with time. Here we discuss how this time evolution depends on the shape of the mRNA lifetime distribution. Analysis of the statistical properties of this change reveals transient effects on polysomes, ribosomal profiles, and rate of protein synthesis. Our studies reveal that transient phenomena in gene expression strongly depend on the specific form of the mRNA lifetime distribution