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

In this paper, deformation behaviors and microstructure evolution of a hot-rolled AZ31B magnesium alloy under cyclic loadings are investigated. The relationship between plastic deformation and microstructure evolution and the crack formation mechanisms are discussed. Under a high cyclic stress (90–140 MPa), steady ratcheting effect occurred in the material and the development of ratcheting strain went through three stages: 1) Stage I - initial rapid increase stage; 2) Stage II - steady stage; and 3) Stage III - final abrupt increase stage. Under a low cyclic stress (≤ 90 MPa), inconspicuous ratcheting effect was found in the material, indicating a light damage in the material. When the cyclic stress is below 30 MPa, no ratcheting effect is found and only elastic deformation occurs in the material. The formation of cracks in Stages I & II is mainly due to the activation of the basal slip system. The mean geometrically necessary dislocations (GND) are calculated to analyze the relationship between the basal slip and the ratcheting effect during the cyclic loading. Finally, a new approach is proposed to estimate the AZ31B magnesium alloy’s cyclic strength (at 107 cycles) according to the cyclic stress at which steady ratcheting effect starts to occur in the material.

Deformation behaviors and cyclic strength assessment of AZ31B magnesium alloy based on steady ratcheting effect

United States. Dept. of Energy. Office of Basic Energy Sciences (Energy Frontiers Research Center. Award 2008LANL1026)

Design of Radiation Tolerant Materials Via Interface Engineering

Life at Low Reynolds Number

Enhancing plastic deformability of Mg and its alloys—A review of traditional and nascent developments

The primary mechanism of operation of almost all transistors today relies on electric-field effect in a semiconducting channel to tune its conductivity from the conducting 'on'-state to a non-conducting 'off'-state. As transistors continue to scale down to increase computational performance, physical limitations from nanoscale field-effect operation begin to cause undesirable current leakage that is detrimental to the continued advancement of computing. Using a fundamentally different mechanism of operation, we show that through nanoscale strain engineering with thin films and ferroelectrics (FEs) the transition metal dichalcogenide (TMDC) MoTe$_2$ can be reversibly switched with electric-field induced strain between the 1T'-MoTe$_2$ (semimetallic) phase to a semiconducting MoTe$_2$ phase in a field effect transistor geometry. This alternative mechanism for transistor switching sidesteps all the static and dynamic power consumption problems in conventional field-effect transistors (FETs). Using strain, we achieve large non-volatile changes in channel conductivity (G$_{on}$/G$_{off}$~10$^7$ vs. G$_{on}$/G$_{off}$~0.04 in the control device) at room temperature. Ferroelectric devices offer the potential to reach sub-ns nonvolatile strain switching at the attojoule/bit level, having immediate applications in ultra-fast low-power non-volatile logic and memory while also transforming the landscape of computational architectures since conventional power, speed, and volatility considerations for microelectronics may no longer exist.

Strain-Based Room-Temperature Non-Volatile MoTe$_2$ Ferroelectric Phase Change Transistor

Microstructure-sensitive investigation of magnesium alloy fatigue

The primary mechanism of operation of almost all transistors today relies on the electric-field effect in a semiconducting channel to tune its conductivity from the conducting ‘on’ state to a non-conducting ‘off’ state. As transistors continue to scale down to increase computational performance, physical limitations from nanoscale field-effect operation begin to cause undesirable current leakage, which is detrimental to the continued advancement of computing1,2. Using a fundamentally different mechanism of operation, we show that through nanoscale strain engineering with thin films and ferroelectrics the transition metal dichalcogenide MoTe2 can be reversibly switched with electric-field-induced strain between the 1T′-MoTe2 (semimetallic) phase to a semiconducting MoTe2 phase in a field-effect transistor geometry. This alternative mechanism for transistor switching sidesteps all the static and dynamic power consumption problems in conventional field-effect transistors3,4. Using strain, we achieve large non-volatile changes in channel conductivity (Gon/Goff ≈ 107 versus Gon/Goff ≈ 0.04 in the control device) at room temperature. Ferroelectric devices offer the potential to reach sub-nanosecond non-volatile strain switching at the attojoule/bit level5–7, with immediate applications in ultrafast low-power non-volatile logic and memory8 while also transforming the landscape of computational architectures because conventional power, speed and volatility considerations for microelectronics may no longer exist. Strain-induced phase change in MoTe2 enables reversible channel conductivity switching in a field-effect transistor geometry.

Strain-based room-temperature non-volatile MoTe 2 ferroelectric phase change transistor.

Microstructure-topology relationship effects on the quasi-static and dynamic behavior of additively manufactured lattice structures

The interaction of intruding objects with deformable materials is a common phenomenon, arising in impact and penetration problems, animal and vehicle locomotion, and various geo-space applications. The dynamics of arbitrary intruders can be simplified using Resistive Force Theory (RFT), an empirical framework originally used for fluids but works surprisingly well, better in fact, in granular materials. That such a simple model describes behavior in dry grains, a complex nonlinear material, has invigorated a search to determine the underlying mechanism of RFT. We have discovered that a straightforward friction-based continuum model generates RFT, establishing a link between RFT and local material behavior. Our theory reproduces experimental RFT data without any parameter fitting and generates RFT's key simplifying assumption: a geometry-independent local force formula. Analysis of the system explains why RFT works better in grains than in viscous fluids, and leads to an analytical criterion to predict RFT's in other materials.

/pdf/intrusion-in-heterogeneous-materials-simple-global-rules-4aewvzm1r9.pdf

Hesam Askari

Papers

Strain-Based Room-Temperature Non-Volatile MoTe$_2$ Ferroelectric Phase Change Transistor

Microstructure-sensitive investigation of magnesium alloy fatigue

Strain-based room-temperature non-volatile MoTe 2 ferroelectric phase change transistor.

Microstructure-topology relationship effects on the quasi-static and dynamic behavior of additively manufactured lattice structures

Intrusion in heterogeneous materials: Simple global rules from complex micro-mechanics