Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Transparent electronics is today one of the most advanced topics for a wide range of device applications. The key components are wide bandgap semiconductors, where oxides of different origins play an important role, not only as passive component but also as active component, similar to what is observed in conventional semiconductors like silicon. Transparent electronics has gained special attention during the last few years and is today established as one of the most promising technologies for leading the next generation of flat panel display due to its excellent electronic performance. In this paper the recent progress in n- and p-type oxide based thin-film transistors (TFT) is reviewed, with special emphasis on solution-processed and p-type, and the major milestones already achieved with this emerging and very promising technology are summarizeed. After a short introduction where the main advantages of these semiconductors are presented, as well as the industry expectations, the beautiful history of TFTs is revisited, including the main landmarks in the last 80 years, finishing by referring to some papers that have played an important role in shaping transparent electronics. Then, an overview is presented of state of the art n-type TFTs processed by physical vapour deposition methods, and finally one of the most exciting, promising, and low cost but powerful technologies is discussed: solution-processed oxide TFTs. Moreover, a more detailed focus analysis will be given concerning p-type oxide TFTs, mainly centred on two of the most promising semiconductor candidates: copper oxide and tin oxide. The most recent data related to the production of complementary metal oxide semiconductor (CMOS) devices based on n- and p-type oxide TFT is also be presented. The last topic of this review is devoted to some emerging applications, finalizing with the main conclusions. Related work that originated at CENIMAT|I3N during the last six years is included in more detail, which has led to the fabrication of high performance n- and p-type oxide transistors as well as the fabrication of CMOS devices with and on paper.

Oxide Semiconductor Thin‐Film Transistors: A Review of Recent Advances

CuO nanostructures: Synthesis, characterization, growth mechanisms, fundamental properties, and applications

Although grain boundaries can serve as effective sinks for radiation-induced defects such as interstitials and vacancies, the atomistic mechanisms leading to this enhanced tolerance are still not well understood With the use of three atomistic simulation methods, we investigated defect-grain boundary interaction mechanisms in copper from picosecond to microsecond time scales We found that grain boundaries have a surprising "loading-unloading" effect Upon irradiation, interstitials are loaded into the boundary, which then acts as a source, emitting interstitials to annihilate vacancies in the bulk This unexpected recombination mechanism has a much lower energy barrier than conventional vacancy diffusion and is efficient for annihilating immobile vacancies in the nearby bulk, resulting in self-healing of the radiation-induced damage

https://science.sciencemag.org/content/sci/327/5973/1631.full.pdf

Efficient annealing of radiation damage near grain boundaries via interstitial emission.

We present a comprehensive review of the material properties of cadmium zinc telluride (CZT, Cd1ˇxZnxTe) with zinc content xa 0:1‐0.2. Particular emphasis is placed on those aspects of this material related to room temperature nuclear detectors. A review of the structural properties, charge transport, and contacting issues and how these are related to detector and spectrometer performance is presented. A comprehensive literature survey and bibliography are also included. # 2001 Elsevier Science B.V. All rights reserved.

Cadmium zinc telluride and its use as a nuclear radiation detector material

Dislocations are ubiquitous linear defects and are responsible for many of the properties of crystalline materials. Studies on the glide process of dislocations in bulk materials have mostly focused on the response of dislocations with macroscopic lengths to external loading or unloading. Using in situ transmission electron microscopy, we show that nanometer-sized loops with a Burgers vector of (1/2)111 in alpha-Fe can undergo one-dimensional diffusion even in the absence of stresses that are effective in driving the loops. The loop size dependence of the loop diffusivity obtained is explained by the stochastic thermal fluctuation in the numbers of double kinks.

https://science.sciencemag.org/content/sci/318/5852/956.full.pdf

Observation of the One-Dimensional Diffusion of Nanometer-Sized Dislocation Loops

Improvement in strength and electrical conductivity of Cu–Ni–Si alloys by aging and cold rolling

Copper’s oxication mechanism and purity effects were elucidated by oxidizing 99.99 pct (4N), 99.9999 pct (6N), and floating zone refined (>99.9999 pct) specimens in 0.1 MPa oxygen at 350 °C to 1050 °C. Throughout the temperature range, the oxidation kinetics for all specimens obeys the parabolic oxidation rate law. The Cu2O scale grows predominantly, and the rate-determining step is concluded to be outward diffusion of copper atoms in Cu2O. The activation energy at high temperatures, where the lattice diffusion predominates, is 173 kJ/mol, but it becomes lower at intermediate temperatures and even lower at low temperatures because of the contribution of the grain boundary diffusion. At high temperatures, oxidation kinetics is almost uninfluenced by purity, but the lattice-diffusion temperature range is wider for higher-purity copper. At intermediate temperatures, copper oxidation is enhanced because trace impurities can impede growth of Cu2O grains to facilitate grain boundary diffusion. At low temperatures, grain boundary diffusion is possibly hindered by impurities segregated at grain boundaries.

Brief Review of Oxidation Kinetics of Copper at 350 °C to 1050 °C

In reviewing the results reported for copper oxidation at intermediate temperatures from 573 to 1173 K, the oxidation mechanism at the lower part of this temperature range and the reason for the change in activation energy with decreasing the temperature remain unclear. To make it clear, copper oxidation is studied at 623-1073 K under 0. 1 MPa O 2 using a commercial 99.9999% pure copper. The oxidation kinetics is essentially parabolic, and the activation energy decreases from 111 kJ/mol at 873-1073 K to 40kJ/mol at 623-773 K. The growth of Cu 2 O is predominant and it obeys the parabolic law at 623-773 K, as well as the case at 873-1073 K. In addition to grain boundary diffusion of copper along the fine and thin columnar Cu 2 O grains, the non-protective CuO whisker layer, which cannot keep the oxygen potential constant at the Cu 2 O/CuD interface, should be responsible for the decrease in the activation energy at 623-773 K.

/pdf/oxidation-mechanism-of-copper-at-623-1073-k-3fuae088uq.pdf

Minoru Isshiki

Papers

Observation of the One-Dimensional Diffusion of Nanometer-Sized Dislocation Loops

Improvement in strength and electrical conductivity of Cu–Ni–Si alloys by aging and cold rolling

Brief Review of Oxidation Kinetics of Copper at 350 °C to 1050 °C

Oxidation Mechanism of Copper at 623-1073 K

Native oxidation of ultra high purity Cu bulk and thin films