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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

J. Appl. Cryst.の発刊に際して

Freedom of design, mass customisation, waste minimisation and the ability to manufacture complex structures, as well as fast prototyping, are the main benefits of additive manufacturing (AM) or 3D printing. A comprehensive review of the main 3D printing methods, materials and their development in trending applications was carried out. In particular, the revolutionary applications of AM in biomedical, aerospace, buildings and protective structures were discussed. The current state of materials development, including metal alloys, polymer composites, ceramics and concrete, was presented. In addition, this paper discussed the main processing challenges with void formation, anisotropic behaviour, the limitation of computer design and layer-by-layer appearance. Overall, this paper gives an overview of 3D printing, including a survey on its benefits and drawbacks as a benchmark for future research and development.

Additive manufacturing (3D printing): A review of materials, methods, applications and challenges

The chemical, physical, and mechanical characteristics of nickel-based superalloys are reviewed with emphasis on the use of this class of materials within turbine engines. The role of major and minor alloying additions in multicomponent commercial cast and wrought superalloys is discussed. Microstructural stability and phases observed during processing and in subsequent elevated-temperature service are summarized. Processing paths and recent advances in processing are addressed. Mechanical properties and deformation mechanisms are reviewed, including tensile properties, creep, fatigue, and cyclic crack growth. I. Introduction N ICKEL-BASED superalloys are an unusual class of metallic materials with an exceptional combination of hightemperature strength, toughness, and resistance to degradation in corrosive or oxidizing environments. These materials are widely used in aircraft and power-generation turbines, rocket engines, and other challenging environments, including nuclear power and chemical processing plants. Intensive alloy and process development activities during the past few decades have resulted in alloys that can tolerate average temperatures of 1050 ◦ C with occasional excursions (or local hot spots near airfoil tips) to temperatures as high as 1200 ◦ C, 1 which is approximately 90% of the melting point of the material. The underlying aspects of microstructure and composition that result in these exceptional properties are briefly reviewed here. Major classes of superalloys that are utilized in gas-turbine engines and the corresponding processes for their production are outlined along with characteristic mechanical and physical properties.

/pdf/nickel-based-superalloys-for-advanced-turbine-engines-4otk9cvkjn.pdf

Nickel-Based Superalloys for Advanced Turbine Engines: Chemistry, Microstructure and Properties

Metal-based additive manufacturing, or three-dimensional (3D) printing, is a potentially disruptive technology across multiple industries, including the aerospace, biomedical and automotive industries. Building up metal components layer by layer increases design freedom and manufacturing flexibility, thereby enabling complex geometries, increased product customization and shorter time to market, while eliminating traditional economy-of-scale constraints. However, currently only a few alloys, the most relevant being AlSi10Mg, TiAl6V4, CoCr and Inconel 718, can be reliably printed; the vast majority of the more than 5,500 alloys in use today cannot be additively manufactured because the melting and solidification dynamics during the printing process lead to intolerable microstructures with large columnar grains and periodic cracks. Here we demonstrate that these issues can be resolved by introducing nanoparticles of nucleants that control solidification during additive manufacturing. We selected the nucleants on the basis of crystallographic information and assembled them onto 7075 and 6061 series aluminium alloy powders. After functionalization with the nucleants, we found that these high-strength aluminium alloys, which were previously incompatible with additive manufacturing, could be processed successfully using selective laser melting. Crack-free, equiaxed (that is, with grains roughly equal in length, width and height), fine-grained microstructures were achieved, resulting in material strengths comparable to that of wrought material. Our approach to metal-based additive manufacturing is applicable to a wide range of alloys and can be implemented using a range of additive machines. It thus provides a foundation for broad industrial applicability, including where electron-beam melting or directed-energy-deposition techniques are used instead of selective laser melting, and will enable additive manufacturing of other alloy systems, such as non-weldable nickel superalloys and intermetallics. Furthermore, this technology could be used in conventional processing such as in joining, casting and injection moulding, in which solidification cracking and hot tearing are also common issues.

3D printing of high-strength aluminium alloys

The compelling need for lightweight, energy-efficient, environmentally benign engineering systems is driving the development of a wide range of structural and functional materials for energy generation, energy storage, propulsion, and transportation. These challenges motivate wider spread use of magnesium—the eighth most common element in the earth's crust and also extractable from seawater. In addition, the ease of recycling, compared with polymers, makes magnesium alloys environmentally attractive. Importantly, with a density of 1.74 g/cm3—about 30% less than aluminum, one-quarter that of steel, and nearly the same as many polymers—magnesium is attractive for lightweight structural systems and, most notably, automotive systems. A typical car weighing 1525 kg currently contains about 975 kg of steel, 127 kg of Al, 114 kg of polymeric materials, and 5 to 6 kg of magnesium ( 1 ). It is estimated that 22.5 kg of mass reduction would improve fuel efficiency by around 1%; thus, automotive manufacturers worldwide have goals to increase the Mg content of automobiles to between 45 and 160 kg ( 1 , 2 ).

http://science.sciencemag.org/content/sci/328/5981/986.full.pdf

Weight Loss with Magnesium Alloys

Creep deformation in 〈001〉 oriented nickel base superalloy single crystals has been studied in an effort to assess the factors which contribute to the overall creep resistance of superalloys with high volume fractions of γ′ phase. Detailed observations of three dimensional dislocation arrangements produced by creep have been made with the use of stereo electron microscopy. In the temperature range of 800–900°C at stresses of 552 MPa or lower, the dislocation-free γ′ precipitates are resistant to shearing by dislocations. As a result, creep deformation occurs by forced bowing of dislocations through the narrow γ matrix channels on {111} planes. At moderate levels of temperature and stress there are incubation periods in virgin crystals prior to the onset of primary creep. The incubations arise because of the difficult process of filling the initially dislocation starved material with creep dislocations from widely spaced sources. When the newly generated dislocations percolate through the cross section, incubation comes to an end and primary creep begins. In primary creep neither work hardening nor any type of recovery plays an important role. The creep rate decelerates because the favorable initial thermal misfit stresses between γ and γ′ phases are relieved by creep flow. Continued creep leads to a build-up of a three-dimensional nodal network of dislocations. This three-dimensional network fills the γ matrix channels during steady state creep and achieves a quasi-stationary structure in time. In situ annealing experiments show that static recovery is ineffective at causing rearrangements in the three-dimensional network at temperatures of 850°C or lower. The kinematical dislocation replacement processes which maintain the quasi-stationary dislocation network structures during apparent steady state creep are not understood and require further study. Because of the impenetrability of the γ′ precipitates, dislocations move through the γ matrix by forced Orowan bowing, and this accounts for a major component of the creep resistance. In addition, the frictional constraint of the coherent or semi-coherent precipitates leads to the build-up of pressure gradients in the microstructure, and this provides load carrying capacity. There is also a smaller component of solid solution strengthening. Work hardening is comparatively unimportant. Finite element analysis shows that the non-deforming precipitates are increasingly stressed as creep deformation accumulates in the matrix. In the later stages of steady state creep and during tertiary creep the stresses in the precipitates rise to high enough levels to cause shearing of the γ′ particles by dislocations entering from the γ matrix. The recovery resistance of the material is in part due to a very low effective diffusion constant and in another part due to the fact that the three-dimensional dislocation networks formed in the γ matrix serve to neutralize the misfit between the γ and γ′ phases.

Creep resistance of CMSX-3 nickel base superalloy single crystals

Metallic materials are fundamental to advanced aircraft engines. While perceived as mature, emerging computational, experimental and processing innovations are expanding the scope for discovery and implementation of new metallic materials for future generations of advanced propulsion systems.

Tresa M. Pollock

Papers

Nickel-Based Superalloys for Advanced Turbine Engines: Chemistry, Microstructure and Properties

3D printing of high-strength aluminium alloys

Weight Loss with Magnesium Alloys

Creep resistance of CMSX-3 nickel base superalloy single crystals

Alloy design for aircraft engines