Cu/Ag EAM Potential Optimized for Heteroepitaxial Diffusion from ab initio Data

A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom heights, and dimer separations. We start from the Mishin Cu-Ag EAM potential and first modify the Cu-Ag pair potential to match the FCC/HCP site energy difference then include Cu-Cu pair potential optimization for the entire database. The optimized EAM potential reproduce DFT monomer and dimer relative energies and geometries correctly. In trimer calculations, the potential produces the DFT relative energy between FCC and HCP trimers, though a different ground state is predicted. We use the optimized potential to calculate diffusion barriers for Cu monomers, dimers, and trimers. The predicted monomer barrier is the same as DFT, while experimental barriers for monomers and dimers are both lower than predicted here. We attribute the difference with experiment to the overestimation of surface adsorption energies by DFT and a simple correction is presented. Our results show that the optimized Cu-Ag EAM can be applied in the study of larger Cu islands on Ag(111).Comment: 15 pages, 7 figure

Clear band formation simulated by dislocation dynamics

Dislocation Dynamics simulations of dislocations gliding across a random populations of Frank loops are presented. Specific local rules are developed to reproduce elementary interaction mechanisms obtained in Molecular Dynamics simulations. It is shown that absorption of Frank loops as helical turns on screw dislocations governs the process of clear band formation, because: (1) it transforms the loops into jogs on dislocations, (2) when the dislocations unpin, the jogs are transported along the dislocation lines, leading to a progressive clearing of the band and (3) the dislocations are re-emitted in a glide plane different from the initial one, allowing for a broadening of the band. It is also shown that a pile-up of dislocations is needed to form a clear band of finite thickness.У термінах дислокаційної динаміки представлено моделювання дислокацій, що перетинають розташовану випадковим чином сукупність петель Франка. Розроблені локальні правила для відтворення елементарних механізмів взаємодії, що отримані при моделюванні методом молекулярної динаміки. Показано, що поглинання петель Франка у вигляді гелікоїдальних витків на гвинтових дислокаціях визначає процес утворення вільних зон, оскільки: 1) воно перетворює петлі у східці на дислокаціях, 2) у випадку відкріплення дислокації східці переносяться вздовж ліній дислокацій і 3) дислокації знову надходять у площину ковзання, яка відрізняється від вихідної, забезпечуючи тим самим розширення вільної зони. Крім того, показано, що скупчення дислокацій необхідне для утворення вільної зони з кінцевою товщиною.В терминах дислокационной динамики представлено моделирование дислокаций, пересекающих расположенную случайным образом совокупность петель Франка. Разработаны локальные правила для воспроизведения элементарных механизмов взаимодействия, полученных при моделировании методом молекулярной динамики. Показано, что поглощение петель Франка в виде геликоидальных витков на винтовых дислокациях определяет процесс образования свободных зон, поскольку: 1) оно преобразует петли в ступеньки на дислокациях, 2) в случае открепления дислокации ступеньки переносятся вдоль линий дислокаций и 3) дислокации вновь поступают в плоскость скольжения, отличающуюся от исходной, обеспечивая тем самым расширение свободной зоны. Кроме того, показано, что скопление дислокаций необходимо для образования свободной зоны с конечной толщиной

Resistance effects due to magnetic guiding orbits

The Hall and magnetoresistance of a two dimensional electron gas subjected to a magnetic field barrier parallel to the current direction is studied as function of the applied perpendicular magnetic field. The recent experimental results of Nogaret {\em et al.} [Phys. Rev. Lett. {\bf 84}, 2231 (2000)] for the magneto- and Hall resistance are explained using a semi-classical theory based on the Landauer-B\"{u}ttiker formula. The observed positive magnetoresistance peak is explained as due to a competition between a decrease of the number of conducting channels as a result of the growing magnetic field, from the fringe field of the ferromagnetic stripe as it becomes magnetized, and the disappearance of snake orbits and the subsequent appearance of cycloidlike orbits.Comment: 7 pages, 7 figure

Double spin resonance in a spatially periodic magnetic field with zero average

We report on the electrical detection of spin resonance in a two-dimensional electron system modulated by a periodic magnetic field with zero average. Spin degeneracy is lifted by a large magnetic field applied in the plane while the system is irradiated with microwaves. Without magnetic modulation, the resistance does not detect spin resonance. However an absorption peak develops as the magnetic modulation is switched on. The frequency and temperature dependences of the peak yield the Zeeman energy of electrons in the GaAs/AlGaAs quantum well. We interpret the absorption peak as the result of competition between two spin-flip transitions: one activated by snake orbits oscillating at the boundary between positive and negative magnetic field domains, the other by microwaves. When both transitions are simultaneously resonant, the system forms a dark state which blocks spin flips and freezes snake orbit channelling. The coherent suppression of snake orbit channelling explains the experimental features of the observed resonance

Bone fractures among postmenopausal patients with endocrine-responsive early breast cancer treated with 5 years of letrozole or tamoxifen in the BIG 1-98 trial

Background: To compare the incidence and timing of bone fractures in postmenopausal women treated with 5 years of adjuvant tamoxifen or letrozole for endocrine-responsive early breast cancer in the Breast International Group (BIG) 1-98 trial. Methods: We evaluated 4895 patients allocated to 5 years of letrozole or tamoxifen in the BIG 1-98 trial who received at least some study medication (median follow-up 60.3 months). Bone fracture information (grade, cause, site) was collected every 6 months during trial treatment. Results: The incidence of bone fractures was higher among patients treated with letrozole [228 of 2448 women (9.3%)] versus tamoxifen [160 of 2447 women (6.5%)]. The wrist was the most common site of fracture in both treatment groups. Statistically significant risk factors for bone fractures during treatment included age, smoking history, osteoporosis at baseline, previous bone fracture, and previous hormone replacement therapy. Conclusions: Consistent with other trials comparing aromatase inhibitors to tamoxifen, letrozole was associated with an increase in bone fractures. Benefits of superior disease control associated with letrozole and lower incidence of fracture with tamoxifen should be considered with the risk profile for individual patient

Kernel reconstruction for delayed neural field equations

Understanding the neural field activity for realistic living systems is a challenging task in contemporary neuroscience. Neural fields have been studied and developed theoretically and numerically with considerable success over the past four decades. However, to make effective use of such models, we need to identify their constituents in practical systems. This includes the determination of model parameters and in particular the reconstruction of the underlying effective connectivity in biological tissues. In this work, we provide an integral equation approach to the reconstruction of the neural connectivity in the case where the neural activity is governed by a delay neural field equation. As preparation, we study the solution of the direct problem based on the Banach fixed point theorem. Then we reformulate the inverse problem into a family of integral equations of the first kind. This equation will be vector valued when several neural activity trajectories are taken as input for the inverse problem. We employ spectral regularization techniques for its stable solution. A sensitivity analysis of the regularized kernel reconstruction with respect to the input signal u is carried out, investigating the Frechet differentiability of the kernel with respect to the signal. Finally, we use numerical examples to show the feasibility of the approach for kernel reconstruction, including numerical sensitivity tests, which show that the integral equation approach is a very stable and promising approach for practical computational neuroscience

Anastrozole versus tamoxifen for the prevention of locoregional and contralateral breast cancer in postmenopausal women with locally excised ductal carcinoma in situ (IBIS-II DCIS): a double-blind, randomised controlled trial

Background Third-generation aromatase inhibitors are more effective than tamoxifen for preventing recurrence in postmenopausal women with hormone-receptor-positive invasive breast cancer. However, it is not known whether anastrozole is more effective than tamoxifen for women with hormone-receptor-positive ductal carcinoma in situ (DCIS). Here, we compare the efficacy of anastrozole with that of tamoxifen in postmenopausal women with hormone-receptor-positive DCIS. Methods In a double-blind, multicentre, randomised placebo-controlled trial, we recruited women who had been diagnosed with locally excised, hormone-receptor-positive DCIS. Eligible women were randomly assigned in a 1:1 ratio by central computer allocation to receive 1 mg oral anastrozole or 20 mg oral tamoxifen every day for 5 years. Randomisation was stratified by major centre or hub and was done in blocks (six, eight, or ten). All trial personnel, participants, and clinicians were masked to treatment allocation and only the trial statistician had access to treatment allocation. The primary endpoint was all recurrence, including recurrent DCIS and new contralateral tumours. All analyses were done on a modified intention-to-treat basis (in all women who were randomised and did not revoke consent for their data to be included) and proportional hazard models were used to compute hazard ratios and corresponding confidence intervals. This trial is registered at the ISRCTN registry, number ISRCTN37546358. Results Between March 3, 2003, and Feb 8, 2012, we enrolled 2980 postmenopausal women from 236 centres in 14 countries and randomly assigned them to receive anastrozole (1449 analysed) or tamoxifen (1489 analysed). Median follow-up was 7·2 years (IQR 5·6–8·9), and 144 breast cancer recurrences were recorded. We noted no statistically significant difference in overall recurrence (67 recurrences for anastrozole vs 77 for tamoxifen; HR 0·89 [95% CI 0·64–1·23]). The non-inferiority of anastrozole was established (upper 95% CI <1·25), but its superiority to tamoxifen was not (p=0·49). A total of 69 deaths were recorded (33 for anastrozole vs 36 for tamoxifen; HR 0·93 [95% CI 0·58–1·50], p=0·78), and no specific cause was more common in one group than the other. The number of women reporting any adverse event was similar between anastrozole (1323 women, 91%) and tamoxifen (1379 women, 93%); the side-effect profiles of the two drugs differed, with more fractures, musculoskeletal events, hypercholesterolaemia, and strokes with anastrozole and more muscle spasm, gynaecological cancers and symptoms, vasomotor symptoms, and deep vein thromboses with tamoxifen. Conclusions No clear efficacy differences were seen between the two treatments. Anastrozole offers another treatment option for postmenopausal women with hormone-receptor-positive DCIS, which may be be more appropriate for some women with contraindications for tamoxifen. Longer follow-up will be necessary to fully evaluate treatment differences

Increasing the dose intensity of chemotherapy by more frequent administration or sequential scheduling: a patient-level meta-analysis of 37 298 women with early breast cancer in 26 randomised trials

Background Increasing the dose intensity of cytotoxic therapy by shortening the intervals between cycles, or by giving individual drugs sequentially at full dose rather than in lower-dose concurrent treatment schedules, might enhance efficacy. Methods To clarify the relative benefits and risks of dose-intense and standard-schedule chemotherapy in early breast cancer, we did an individual patient-level meta-analysis of trials comparing 2-weekly versus standard 3-weekly schedules, and of trials comparing sequential versus concurrent administration of anthracycline and taxane chemotherapy. The primary outcomes were recurrence and breast cancer mortality. Standard intention-to-treat log-rank analyses, stratified by age, nodal status, and trial, yielded dose-intense versus standard-schedule first-event rate ratios (RRs). Findings Individual patient data were provided for 26 of 33 relevant trials identified, comprising 37 298 (93%) of 40 070 women randomised. Most women were aged younger than 70 years and had node-positive disease. Total cytotoxic drug usage was broadly comparable in the two treatment arms; colony-stimulating factor was generally used in the more dose-intense arm. Combining data from all 26 trials, fewer breast cancer recurrences were seen with dose-intense than with standard-schedule chemotherapy (10-year recurrence risk 28·0% vs 31·4%; RR 0·86, 95% CI 0·82–0·89; p<0·0001). 10-year breast cancer mortality was similarly reduced (18·9% vs 21·3%; RR 0·87, 95% CI 0·83–0·92; p<0·0001), as was all-cause mortality (22·1% vs 24·8%; RR 0·87, 95% CI 0·83–0·91; p<0·0001). Death without recurrence was, if anything, lower with dose-intense than with standard-schedule chemotherapy (10-year risk 4·1% vs 4·6%; RR 0·88, 95% CI 0·78–0·99; p=0·034). Recurrence reductions were similar in the seven trials (n=10 004) that compared 2-weekly chemotherapy with the same chemotherapy given 3-weekly (10-year risk 24·0% vs 28·3%; RR 0·83, 95% CI 0·76–0·91; p<0·0001), in the six trials (n=11 028) of sequential versus concurrent anthracycline plus taxane chemotherapy (28·1% vs 31·3%; RR 0·87, 95% CI 0·80–0·94; p=0·0006), and in the six trials (n=6532) testing both shorter intervals and sequential administration (30·4% vs 35·0%; RR 0·82, 95% CI 0·74–0·90; p<0·0001). The proportional reductions in recurrence with dose-intense chemotherapy were similar and highly significant (p<0·0001) in oestrogen receptor (ER)-positive and ER-negative disease and did not differ significantly by other patient or tumour characteristics. Interpretation Increasing the dose intensity of adjuvant chemotherapy by shortening the interval between treatment cycles, or by giving individual drugs sequentially rather than giving the same drugs concurrently, moderately reduces the 10-year risk of recurrence and death from breast cancer without increasing mortality from other causes. Funding Cancer Research UK, Medical Research Council