We are engaged in theory and modeling of materials using atom-based methods. Our recent work has two primary directions:

  1. Monolayer and few layer materials (i.e. graphene, MoS2) for electronics, NEMS, and energy applications.
  2. Materials at conditions of high temperatures, electromagnetic fields, and pressures, including shock compression.

Recent research topics include structural phase changes and piezoelectricity in 2D materials and semi-classical quantum nuclear effects in shock-compressed materials. We develop and utilize computational tools (molecular dynamics, electronic structure, statistical learning, et al.) and interact closely with experimentalists.


Group News Feed

A defined Lifshitz model provides fast van der Waals computations for layered materials

We discover that a defined Lifshitz-based model can provide van der Waals (vdW) potentials to within 8-20% of advanced electronic structure calculations (ACFDT-RPA) while being orders of magnitude faster. Using this fast model, we study the vdW binding properties of 210 three-layered heterostructures and discover the potential for repulsive three-body vdW effects.

MathWorks blogs about Sendek et al.'s recent work using machine learning to build a better battery. Join the Facebook discussion here and here!

Austin Sendek's submission to the Global Energy Forum Video Competition is selected as one of this year's winners. Congratulations, Austin! The submitted video can be viewed here. The full director's cut is available here.

Yuan Shen successfully defends his PhD thesis.

Machine learning enables large-scale screening of candidate solid-state electrolytes for lithium-ion batteries

We screen 12,000 candidate materials comprising all known lithium-containing inorganic crystalline solids and provide a list of 21 promising structures.

Yao Li successfully defends her PhD thesis.

Imagine a "cool" data-storage technology that's just a few atoms thick

A news article on the Stanford Engineering website about recent group work on monolayer materials.

Lenson Pellouchoud successfully defends his PhD thesis.

Electrostatic gating drives structural phase transitions in monolayer materials

Two-dimensional transition metal dichalcogenides undergo structural semiconductor-to-semimetal phase transition under electrostatic gating of several volts.

L1 regularization enables efficient model reduction of large-scale chemical reaction networks

We use L1 regularization to reduce a large chemical reaction network observed from molecular dynamics simulations of shock compressed liquid methane, and find that CH4 decomposition can be modeled with less than 9% relative error using 11% of reactions.

Congratulations to Qian Yang for receiving a speaking award for her Fall MRS meeting talk.

Atomistic simulation of shock-induced silica crystallization

Using the Multi-Scale Shock Technique for molecular dynamics simulation of millions of atoms, we discover that SiO2, a prototypical good glass former, can be transformed to a very bad glass former upon the application of high pressure by the shock compression of meteor impact.

QBMSST is added to the public distribution of LAMMPS

The Quantum Thermal Bath Multi-Scale Shock Technique (QBMSST) has been incorporated into the public distribution of the LAMMPS molecular dynamics code by Yuan Shen with the key word fix_qbmsst. This method enables the simulation of shock compression of materials while incorporating some aspects of quantum nuclear effects in an approximate and computationally efficient fashion. These effects can play a significant role in the shock temperatures, kinetics, and potentially the chemical composition of the system at equilibrium.

Simulated coherent control of an isomerization reaction using THz electric field pulses

Using a tri-stable molecule (LiNC) and TDDFT-based Ehrenfest dynamics, our work shows that it may be possible to drive a prescribed reaction pathway with strong THz electric fields, without excessive heating, ionization, or electronic excitation of the target system.

Karel-Alexander Duerloo successfully defends his PhD thesis.

Yao Zhou is awarded a three year Stanford Graduate Fellowship.

Experimental Observations of Piezoelectricity in Two-Dimensional MoS2

The first experimental observations of piezoelectricity in single-layer 2D materials have been reported in two independent experiments in Nature and Nature Nanotechnology by researchers at Columbia University, Georgia Tech, UC Berkeley, Lawrence Berkeley National Laboratory, and the Chinese Academy of Sciences. Articles highlighting these experiments and our calculations have appeared in MRS Bulletin and a News and Views article in Nature Nanotechnology.

Strain Engineering in Monolayer Materials Using Patterned Adatom Adsorption

Our work shows that strains as large as 5% can be produced in monolayer materials using patterned adatom adsorption.

Deformations drive structural phase transitions in monolayer materials.

Two-dimensional transition metal dichalcogenides undergo structural metal-to-insulator phase transitions under tension.

Evan Reed gave two tutorials at the Lawrence Livermore National Laboratory Computational Chemistry and Materials Science program. These provide an introduction and summary of our recent work on "Emergent Electromechanical Properties of Nanoscale Materials," and "Atomistic Calculations of Dynamic Compression of Materials" including semiclassical quantum nuclear effects.

Graduate student Karel-Alexander Duerloo is awarded a Stanford Graduate Fellowship. Congratulations Alexander!

Electromechanical Bending in Boron Nitride Bilayers

Our work reveals a unique and manifestly nanoscale curvature-electric field coupling in boron nitride bilayers.

H and F coadsorption leads to piezoelectricity in graphene.

Motivated by a search for electromechanical coupling in monolayer materials, we have discovered that two types of piezoelectricity can be engineered into graphene when it is chemically modified with H and F.

Quantum corrections bring 40% lower pressure onset for methane dissociaton under shock compression.

We have developed a methodology for atomistic simulations of shock compressed materials that, for the first time, incorporates semi-classical quantum nuclear effects self-consistently. In our new method, the quantum nuclear effects are achieved with almost no additional computational expense.

Piezoelectricity in Two-Dimensional Materials

Our research has discovered that many of the widely studied two-dimensional monolayer crystals have excellent piezoelectric properties, making them ideally suited for applications in nanoscale technology.

Graduate student Karel-Alexander Duerloo has received the Best Instructor Award for his C programming course at the AHPCRC Summer Institute, held at Stanford.

Graduate student Lenson Pellouchoud is awarded a NASA Space Technology Research Fellowship. Congratulations Lenson!

A roadmap for engineering piezoelectricity in graphene

A news article on the NERSC website about recent group work on graphene.

Engineered Piezoelectricity in Graphene

Piezoelectric effects can be engineered into non-piezoelectric graphene through the selective surface adsorption of atoms. Published in ACS Nano.

> ACS Nano article highlight
> ACS Nano podcast: interview about article





Principal Investigator:
Evan Reed
evanreed _at_ stanford.edu
Tel: 650 723 2971
Fax: 650 725 4034
496 Lomita Mall
Stanford, CA 94305

Prospective Materials Science PhD students: Information about the admissions process can be found here.