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

Principles of equal-channel angular pressing as a processing tool for grain refinement

https://www.tcd.ie/Physics/people/Graham.Cross/SF%20Poster%202011/Schuh-ActaMater07-Mechanical%20behaviour%20of%20amorphous%20alloys.pdf

Mechanical behavior of amorphous alloys

Elements Of X Ray Diffraction

In most ferromagnets the magnetization rotates from one domain to the next with no preferred handedness. However, broken inversion symmetry can lift the chiral degeneracy, leading to topologically rich spin textures such as spin spirals and skyrmions through the Dzyaloshinskii-Moriya interaction (DMI). Here we show that in ultrathin metallic ferromagnets sandwiched between a heavy metal and an oxide, the DMI stabilizes chiral domain walls (DWs) whose spin texture enables extremely efficient current-driven motion. We show that spin torque from the spin Hall effect drives DWs in opposite directions in Pt/CoFe/MgO and Ta/CoFe/MgO, which can be explained only if the DWs assume a Neel configuration with left-handed chirality. We directly confirm the DW chirality and rigidity by examining current-driven DW dynamics with magnetic fields applied perpendicular and parallel to the spin spiral. This work resolves the origin of controversial experimental results and highlights a new path towards interfacial design of spintronic devices.

/pdf/current-driven-dynamics-of-chiral-ferromagnetic-domain-walls-1g9i94jrpa.pdf

Current-driven dynamics of chiral ferromagnetic domain walls

Crystallization-induced plasticity of Cu–Zr containing bulk amorphous alloys

We developed amorphous hafnium-indium-zinc oxide (HIZO) thin films as oxide semiconductors and investigated the films electrically and physically. Adding of hafnium (Hf) element can suppress growing the columnar structure and drastically decrease the carrier concentration and hall mobility in HIZO films. The thin film transistors (TFTs) with amorphous HIZO active channel exhibit good electrical properties with field effect mobility of around 10 cm2/Vs, S of 0.23 V/decade, and high Ion/off ratio of over 108, enough to operate the next electronic devices. In particular, under bias-temperature stress test, the HIZO TFTs with 0.3 mol % (Hf content) showed only 0.46 V shift in threshold voltage, compared with 3.25 V shift in HIZO TFT (0.1 mol %). The Hf ions may play a key role to improve the instability of TFTs due to high oxygen bonding ability. Therefore, the amorphous HIZO semiconductor will be a prominent candidate as an operation device for large area electronic applications.

Amorphous hafnium-indium-zinc oxide semiconductor thin film transistors

https://diamond.kist.re.kr/DLC/publication/pdf/p-116.pdf

Jae Chul Lee

Papers

Crystallization-induced plasticity of Cu–Zr containing bulk amorphous alloys

Amorphous hafnium-indium-zinc oxide semiconductor thin film transistors

Networked interpenetrating connections of icosahedra: Effects on shear transformations in metallic glass

Elastostatically induced structural disordering in amorphous alloys

Microstructural evolutions of the Al strip prepared by cold rolling and continuous equal channel angular pressing