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

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

https://dc.engconfintl.org/cgi/viewcontent.cgi?article=1032&context=superalloys_ii

A critical review of high entropy alloys and related concepts

Microstructures and properties of high-entropy alloys

https://zenodo.org/record/1258680/files/article.pdf

The influences of temperature and microstructure on the tensile properties of a CoCrFeMnNi high-entropy alloy

Microstructure and Room Temperature Properties of a High-Entropy TaNbHfZrTi Alloy (Postprint)

We develop a strategy to design and evaluate high-entropy alloys (HEAs) for structural use in the transportation and energy industries. We give HEA goal properties for low (≤150 °C), medium (≤450 °C) and high (≥1,100 °C) use temperatures. A systematic design approach uses palettes of elements chosen to meet target properties of each HEA family and gives methods to build HEAs from these palettes. We show that intermetallic phases are consistent with HEA definitions, and the strategy developed here includes both single-phase, solid solution HEAs and HEAs with intentional addition of a 2nd phase for particulate hardening. A thermodynamic estimate of the effectiveness of configurational entropy to suppress or delay compound formation is given. A 3-stage approach is given to systematically screen and evaluate a vast number of HEAs by integrating high-throughput computations and experiments. CALPHAD methods are used to predict phase equilibria, and high-throughput experiments on materials libraries with controlled composition and microstructure gradients are suggested. Much of this evaluation can be done now, but key components (materials libraries with microstructure gradients and high-throughput tensile testing) are currently missing. Suggestions for future HEA efforts are given.

/pdf/exploration-and-development-of-high-entropy-alloys-for-3spkgf5vbu.pdf

Exploration and Development of High Entropy Alloys for Structural Applications

Recent multi-principal element, high entropy alloy (HEA) development strategies vastly expand the number of candidate alloy systems, but also pose a new challenge--how to rapidly screen thousands of candidate alloy systems for targeted properties. Here we develop a new approach to rapidly assess structural metals by combining calculated phase diagrams with simple rules based on the phases present, their transformation temperatures and useful microstructures. We evaluate over 130,000 alloy systems, identifying promising compositions for more time-intensive experimental studies. We find the surprising result that solid solution alloys become less likely as the number of alloy elements increases. This contradicts the major premise of HEAs--that increased configurational entropy increases the stability of disordered solid solution phases. As the number of elements increases, the configurational entropy rises slowly while the probability of at least one pair of elements favouring formation of intermetallic compounds increases more rapidly, explaining this apparent contradiction.

/pdf/accelerated-exploration-of-multi-principal-element-alloys-s5r719j0cj.pdf

Accelerated exploration of multi-principal element alloys with solid solution phases

Compression properties of a refractory multi-component alloy, Ta20Nb20Hf20Zr20Ti20, were determined in the temperature range of 296–1473 K and strain rate range of 10−1–10−5 s−1. The properties were correlated with the microstructure developed during compression testing. The alloy was produced by vacuum arc melting, and it was hot isostatically pressed (HIPd) and homogenized at 1473 K for 24 h prior to testing. It had a single-phase body-centered cubic structure with the lattice parameter a = 340.4 pm. The grain size was in the range of 100–200 μm. During compression at a strain rate of έ = 10−3 s−1, the alloy had the yield strength of 929 MPa at 296 K, 790 MPa at 673 K, 675 MPa at 873 K, 535 MPa at 1073 K, 295 MPa at 1273 K and 92 MPa at 1473 K. Continuous strain hardening and good ductility (e ≥ 50%) were observed in the temperature range from 296 to 873 K. Deformation at T = 1073 K and έ ≥ 10−3 s−1 was accompanied by intergranular cracking and cavitation, which was explained by insufficient dislocation and diffusion mobility to accommodate grain boundary sliding activated at this temperature. The intergranular cracking and cavitation disappeared with an increase in the deformation temperature to 1273 and 1473 K or a decrease in the strain rate to ~10−5 s−1. At these high temperatures and/or low-strain rates the alloy deformed homogeneously and showed steady-state flow at a nearly constant flow stress. Partial dynamic recrystallization, leading to formation of fine equiaxed grains near grain boundaries, was observed in the specimens deformed at 1073 and 1273 K and completed dynamic recrystallization was observed at 1473 K.

/pdf/microstructure-and-elevated-temperature-properties-of-a-4er7af5aig.pdf

Microstructure and Elevated Temperature Properties of a Refractory TaNbHfZrTi Alloy

https://apps.dtic.mil/sti/pdfs/ADA609939.pdf

Christopher Woodward

Papers

Microstructure and Room Temperature Properties of a High-Entropy TaNbHfZrTi Alloy (Postprint)

Exploration and Development of High Entropy Alloys for Structural Applications

Accelerated exploration of multi-principal element alloys with solid solution phases

Microstructure and Elevated Temperature Properties of a Refractory TaNbHfZrTi Alloy

Effect of aluminum on the microstructure and properties of two refractory high-entropy alloys