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Frontier Simulations Could Help Build a Better Diamond

The world’s fastest supercomputer helped researchers simulate synthesizing a material harder and tougher than diamond — or any other substance on Earth. The study used Frontier, the HPE Cray EX supercomputing system at the Department of Energy’s Oak Ridge National Laboratory, to predict the likeliest strategy to synthesize such a…
Matt Lakin
July 26, 2024
RTXIndustryScienceTechnology

Summit Helps Forge Stronger Flights

Titanium alloys serve as cornerstone materials for the aerospace industry — stronger and lighter than steel, resistant to rust and corrosion and resilient past the melting points of most other metals. Companies such as RTX, formerly Raytheon Technologies, rely on these sturdy alloys to build such vital machinery as jet-engine turbine…
Matt Lakin
April 30, 2024
Science

Frontier Search for Lightweight, Flexible Alloys Wins Gordon Bell Prize

A team of eight scientists won the Association for Computing Machinery’s 2023 Gordon Bell Prize for their study that used the world’s first exascale supercomputer to run one of the largest simulations of an alloy ever and achieve near-quantum accuracy. The ACM Gordon Bell Prize recognizes outstanding achievement in high-performance…
Matt Lakin
November 16, 2023
Science

Big Flex for Big Science

Researchers used the world’s first exascale supercomputer to run one of the largest simulations of an alloy ever and achieve near-quantum accuracy. The study led by the University of Michigan’s Vikram Gavini employed Frontier, the 1.14-exaflop HPE Cray EX supercomputer at the Department of Energy’s Oak Ridge National Laboratory, to…
Matt Lakin
November 14, 2023
Exascale new frontier OLCF BannerScience

Exascale’s New Frontier: EXAALT

PI: Danny Perez, Los Alamos National Laboratory In 2016, the Department of Energy’s Exascale Computing Project (ECP) set out to develop advanced software for the arrival of exascale-class supercomputers capable of a quintillion (1018) or more calculations per second. That leap meant rethinking, reinventing and optimizing dozens of scientific applications…
Coury Turczyn
November 10, 2023
cicada wing nanosurfaceScience

Advancing Nanoscience Through Largescale MD Simulations

Over the past decade, teams of engineers, chemists and biologists have analyzed the physical and chemical properties of cicada wings, hoping to unlock the secret of their ability to kill microbes on contact. If this function of nature can be replicated by science, it may lead to products with inherently…
Coury Turczyn
July 14, 2023
perovskite layersScience

Layered Perovskite Power

Using the Summit supercomputer at the US Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL), researchers at Lawrence Berkeley National Laboratory (Berkeley Lab) have confirmed and explained the results of an experiment to synthesize a new crystalline material that may hold promising applications. Composed of alternating atomic layers of…
Coury Turczyn
May 12, 2022
Science

Predicting Material Properties with Quantum Monte Carlo

Written by: Nils Heinonen, Argonne Leadership Computing Facility Recent advances in quantum Monte Carlo (QMC) methods have the potential to revolutionize computational materials science, a discipline traditionally driven by density functional theory (DFT). While DFT—an approach that uses quantum-mechanical modeling to examine the electronic structure of complex systems—provides convenience to…
Katie Bethea
July 15, 2019
Science

Laser Focus Sheds Light on Two Sources of Nanoparticle Formation

Although previous research shows that metal nanoparticles have properties useful for various biomedical applications, many mysteries remain regarding how these tiny materials form, including the processes that generate size variations. To crack this case, a team of scientists turned to computational sleuthing tactics. Led by Leonid Zhigilei of the University…
Elizabeth Rosenthal
April 3, 2019
Science

Transforming Gas into Fuels with Better Alloys

Technological advances in oil and gas well stimulation over the past decade now allow for the production of natural gas from shale gas trapped in rock formations underground. With the sudden increase in the availability of shale gas, scientists have regained interest in carbon–hydrogen (C–H) activation, the process of breaking…
Rachel McDowell
August 7, 2018
OLCF History

OLCF 25: Tunneling Electrons

In 2017, the Oak Ridge Leadership Computing Facility celebrated 25 years of leadership in high-performance computing. This article is part of a series summarizing a dozen significant contributions to science enabled by OLCF resources. The full report is available here. At the turn of the 21st century, materials scientists at ORNL…
OLCF Staff Writer
December 6, 2017
OLCF History

OLCF 25: Revealing the Quantum World of Materials

In 2017, the Oak Ridge Leadership Computing Facility celebrated 25 years of leadership in high-performance computing. This article is part of a series summarizing a dozen significant contributions to science enabled by OLCF resources. The full report is available here. Metals and alloys are ubiquitous, so we may barely notice them.…
OLCF Staff Writer
December 6, 2017
Melting in Two DimensionsScience

The Shape of Melting in Two Dimensions

https://vimeo.com/201923842 Snow falls in winter and melts in spring, but what drives the phase change in between? Although melting is a familiar phenomenon encountered in everyday life, playing a part in many industrial and commercial processes, much remains to be discovered about this transformation at a fundamental level. In 2015,…
Jonathan Hines
January 31, 2017
Science

One Billion Processor Hours Awarded to 22 Projects through ALCC

ALCC’s mission is to provide high-performance computing resources to projects that align with DOE’s broad energy mission, with an emphasis on high-risk, high-return simulations. The US Department of Energy (DOE) Office of Science has awarded nearly 1 billion processor hours to 22 projects at the Oak Ridge Leadership Computing Facility…
Maleia Wood
July 5, 2016