The Materials Computation Center (MCC) provides a facility for education and research on materials computational analysis and simulation for MRSEC researchers and the broader materials community. It is designed to function as a hub to connect experimental and computational activities through the organization of collaborative projects, short courses and workshops. For the MRSEC experimentalist, the MCC can provide the information needed to add a simulation component to their work. For groups already working on materials simulation research, the MCC is a natural environment for interaction and extension of existing techniques. The MCC provides users with access to hardware and software, as well as consulting.

Instrumentation:

Software provided by the MCC currently includes electronic structure and total energy codes like VASP, WIEN2k, GAMESS, Gaussian03, Cache, NWChem, and CPMD.

MRL Facility Director: Nathan "Fuzzy" Rogers fuz [at] mrl [dot] ucsb [dot] edu (805) 893-4495

The MRL as part of the UCSB Center for Scientific Computing (CSC) offers an array of specialized High Performance Computing (HPC) environments to support research. The CSC provides both the hardware to run calculations as well as consulting and training services to assist in the optimal use of HPC facilities.

High Performance Computing Environments:

The typical CSC computational resource is a linux Beowulf cluster. The CSC currently has 5 clusters of v arying sizes and most with optimized high-speed interconnect. Our standard hardware configurations cover the following environments.

• Standard Beowulf Clusters 2000+ cores (and growing!)
• Large Memory compute nodes (RAM = 512GB)
• Extra Large Memory computer nodes (RAM = 1000GB)
• Dedicated Graphical Processing Units nodes (GPU nodes)

We also host three 'condo clusters' where researchers buy nodes in a cluster used only by participating groups. The CSC pays for cluster infrastructure and administers the system, allowing all of the financial resources of the researchers to go to increased computational throughput.

High Performance Computing Software

Software can provide an important and critical step in obtaining research results in a timely manner. The CSC strives to meet the needs of its users and has licensed and installed the following software (some are licensed only to particular groups, indicated with *).

• Vienna Ab initio Simulation Package (VASP) for atomic scale materials modeling*
• Gaussian for electronic structure modeling
• Allinea DDT for debugging parallel and GPU code
• Abaqus for simulations and analysis*
• Assorted additional software and libraries including MATLAB, R, Intel compilers, fftw 2 & 3, etc.

If additional software resources are needed but not listed, please let us know.

Facility Use

CSC accounts are available to UCSB students, researchers, and collaborators. Condo cluster accounts available only to participating groups.

Faculty Director:

safinya [at] mrl [dot] ucsb [dot] edu (Professor Cyrus Safinya)
Technical Director

youli [at] mrl [dot] ucsb [dot] edu (Dr. Youli Li)

Staff Research Associate

miguelz [at] mrl [dot] ucsb [dot] edu (Miguel Zepeda)

Location

MRL 1012,1032 and CNSI (Elings Hall) 1409 (UCSB Campus Map)

The MRL X-ray Facility provides state-of-the-art x-ray diffraction tools for characterizing structural properties of a wide range of materials including metals and composites, polymers and biological materials, and electronic and optoelectronic materials in the lengthscale range of 0.1 nm - 100 nm. As a key research asset of the MRL, the x-ray facility is accessible by MRL researchers as well as off-campus academic groups and industrial users. In addition to maintaining an array of commercial and custom-built specialty instruments, the facility staff also conducts active research in developing new x-ray imaging methods and instrumentation to advance the capabilities of x-ray characterization techniques.

Management, operation and acquisition of equipment for the X-ray facility is supported by the Materials Research Laboratory: an NSF Materials Research Science and Engineering Center (MRSEC).

Our floating zone furnace (Crystal Systems Inc.Model FZ-T-12000-X-S) employs four halogen optical lamps to achieve crystal growth temperatures up 2100ºC at pressures of 10-8 - 10 bar and is particularly suited to the growth of oxide single crystals. It permits growth of both congruent and incongruent melting systems. This system is utilized to prepare crystals with high spin polarization, as well as ferroelectric materials.

Facility Director

hawker [at] mrl [dot] ucsb [dot] edu (Professor Craig Hawker)

Technical Director

Dr. Rachel Behrens, rachel [at] mrl [dot] ucsb [dot] edu

Training

Users of the MRL Synthesis and Characterization Laboratory are required to go through two levels of training before they are authorized to perform data collection independently. The training consists of

1. General lab safety training, provided by the UCSB Environmental Health & Safety Department (EH&S).
2. Instrument training, conducted by the manager Rachel (rachel [at] mrl [dot] ucsb [dot] edu) or an authorized user delegated by the laboratory manager.

Scheduling for Instruments

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A custom-built wide angle x-ray scattering (WAXS) system with a Huber 4-circle goniometer capable of accommodating large sample chambers (such as temperature-controlled ovens), this diffractometer is used routinely for structural characterization of liquid crystalline, polymeric and biological materials, x-ray reflectivity measurements on thin films, and high-resolution powder diffraction of polycrystalline materials.

This facility provides unique equipment to investigate the atomic scale structure of both the surface and sub-surface region of a sample combined with in situ growth and chemical characterization.

This USTAR-funded facility includes optical, electron, X-ray and ion microscopes, along with specialized analysis techniques to study surface topography, surface chemistry and even optical and dielectric properties of materials. The suite co-locates the MRSEC shared user facilities, the instruments of the Surface Analysis Lab, and also the Health Sciences Center (HSC) Electron Microscopy Core (EM for clinical pathology). Professional staff support includes PhDs in engineering, physics (laser optics, electron optics), physical & analytical chemistry, and cellular biology.

The ~5,300 square foot microscopy suite is the nexus point in the multidisciplinary facility, being strategically and metaphorically placed as a bridge between the engineering / science campus, and the medical school. Within the building, it is located between the research tower and the cleanroom. The microscopy suite is where these diverse researchers from all over campus physically bump into each other in a suite of tools designed to serve both hard and soft materials. This is where problem-solving engineers and life science researchers working on micro-and nano-scale devices meet life scientists who have ideas for quality-of-life-improving applications; but who need engineered solutions. We engineer having these people run into each other, and look for the magic that results!