Shashwat Anand

Senior Computational Materials Scientist with extensive experience applying machine learning to materials challenges

Research Expertise

Theory and Simulations
Defect Thermodynamics
High Throughput DFT
Thermoelectrics

About

Senior Computational Materials Scientist with extensive experience applying machine learning to materials challenges. Proven track record of partnering with experimental teams to drive highimpact materials discovery synthesis protocols discrepancy resolution and strategic design rules that define project priorities of big teams.

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Publications

Mg Alloying in SnTe Facilitates Valence Band Convergence and Optimizes Thermoelectric Properties
Chemistry of Materials
2015
Phase Boundary Mapping to Obtain n-type Mg3Sb2-Based Thermoelectrics
Joule
2018
High Thermoelectric Performance in SnTe–AgSbTe2 Alloys from Lattice Softening, Giant Phonon–Vacancy Scattering, and Valence Band Convergence
ACS Energy Letters
2018
How to analyse a density of states
Materials Today Electronics
2022
Double Half-Heuslers
Joule
2019
Enhanced Thermoelectric Performance in 18‐Electron Nb0.8CoSb Half‐Heusler Compound with Intrinsic Nb Vacancies
Advanced Functional Materials
2018
Heat capacity of Mg3Sb2, Mg3Bi2, and their alloys at high temperature
Materials Today Physics
2018
Na Doping in PbTe: Solubility, Band Convergence, Phase Boundary Mapping, and Thermoelectric Properties
Journal of the American Chemical Society
2020
A valence balanced rule for discovery of 18-electron half-Heuslers with defects
Energy & Environmental Science
2018
Using the 18-Electron Rule To Understand the Nominal 19-Electron Half-Heusler NbCoSb with Nb Vacancies
Chemistry of Materials
2017
Impact of Ni content on the thermoelectric properties of half-Heusler TiNiSn
Energy & Environmental Science
2018
Short-range order in defective half-Heusler thermoelectric crystals
Energy & Environmental Science
2019
High Thermoelectric Performance of New Rhombohedral Phase of GeSe stabilized through Alloying with AgSbSe2
Angewandte Chemie International Edition
2017
Systematic softening in universal machine learning interatomic potentials
npj Computational Materials
2025
Thermoelectric properties of materials with nontrivial electronic topology
Journal of Materials Chemistry C
2015
Understanding the thermally activated charge transport in NaPbmSbQm+2 (Q = S, Se, Te) thermoelectrics: weak dielectric screening leads to grain boundary dominated charge carrier scattering
Energy & Environmental Science
2020
Temperature Dependent n‐Type Self Doping in Nominally 19‐Electron Half‐Heusler Thermoelectric Materials
Advanced Energy Materials
2018
Charge-carrier-mediated lattice softening contributes to high zT in thermoelectric semiconductors
Joule
2021
Understanding the High Thermoelectric Performance of Mg3Sb2‐Mg3Bi2 Alloys
Advanced Energy and Sustainability Research
2022
Two-Dimensional Rectangular and Honeycomb Lattices of NbN: Emergence of Piezoelectric and Photocatalytic Properties at Nanoscale
Nano Letters
2015
The importance of phase equilibrium for doping efficiency: iodine doped PbTe
Materials Horizons
2019
Thermoelectric transport of semiconductor full-Heusler VFe2Al
Journal of Materials Chemistry C
2020
Prediction of improved thermoelectric performance by ordering in double half-Heusler materials
Journal of Materials Chemistry A
2020
Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials
Research
2020
The importance of the Mg–Mg interaction in Mg3Sb2–Mg3Bi2 shown through cation site alloying
Journal of Materials Chemistry A
2020
On the Dopability of Semiconductors and Governing Material Properties
Chemistry of Materials
2020
Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry
Journal of Materials Chemistry A
2022
Empirical modeling of dopability in diamond-like semiconductors
npj Computational Materials
2018
Local ferroelectricity in thermoelectric SnTe above room temperature driven by competing phonon instabilities and soft resonant bonding
Journal of Materiomics
2016
Effect of anion substitution on the structural and transport properties of argyrodites Cu7PSe6−xSx
Dalton Transactions
2019
Phase Boundary Mapping of Tin‐Doped ZnSb Reveals Thermodynamic Route to High Thermoelectric Efficiency
Advanced Energy Materials
2021
Opening the Bandgap of Metallic Half‐Heuslers via the Introduction of d–d Orbital Interactions
Advanced Science
2023
Accelerating the Electrochemical Formation of the δ Phase in Manganese‐Rich Rocksalt Cathodes
Advanced Materials
2024
A Convergent Understanding of Charged Defects
Accounts of Materials Research
2022
The effect of Mg3As2 alloying on the thermoelectric properties of n-type Mg3(Sb, Bi)2
Dalton Transactions
2021
Using phase boundary mapping to resolve discrepancies in the Mg2Si–Mg2Sn miscibility gap
Journal of Materials Chemistry A
2021
The Importance of Avoided Crossings in Understanding High Valley Degeneracy in Half‐Heusler Thermoelectric Semiconductors
Advanced Electronic Materials
2022
Discovery of triple half-Heusler Mg2VNi3Sb3 with low thermal conductivity
Journal of Materials Chemistry A
2022
Visualizing defect energetics
Materials Horizons
2021
The Importance of Mg–Sb Interactions in Achieving High Conduction Band Degeneracy in Mg3Sb2 for High n-Type Thermoelectric Performance
Materials Today Physics
2023
Thermodynamic Guidelines for Maximum Solubility
Chemistry of Materials
2022
Vibrational Entropy Stabilizes Distorted Half-Heusler Structures
Chemistry of Materials
2020
Impact of the energy landscape on the ionic transport of disordered rocksalt cathodes
Physical Review Materials
2023
Inherent anharmonicity of harmonic solids
Unknown Venue
2022
Structural Understanding of the Slater–Pauling Electron Count in Defective Heusler Thermoelectric TiFe1.5Sb as a Valence Balanced Semiconductor
ACS Applied Electronic Materials
2022
Estimating the lower-limit of fracture toughness from ideal-strength calculations
Materials Horizons
2022
New Lead‐free (1− x )BaTiO 3x Bi(Mg 1/2 Zr 1/2 )O 3 Solid Solution with Morphotropic Phase Boundary and Diffuse Phase Transition
Journal of the American Ceramic Society
2016
Oxygen Dimerization-Driven Cation Migration Induces Voltage Hysteresis in Disordered Rocksalt Cathodes
Journal of the American Chemical Society
2024
Elucidating Structural Transition Dynamics in the Magnesium Cathode MgCr2O4
Chemistry of Materials
2023
Shapes of phases in isothermal phase diagrams: what is wrong with the Thermo-Calc logo
Materials Horizons
2023
Synthesis and structural studies on (1−x)Bi(Mg1/2Ti1/2)O3−xPbTiO3 piezoceramics
AIP Conference Proceedings
2014
Origin of enhanced performance when Mn-rich rocksalt cathodes transform to δ-DRX
Materials Today
2025
Modeling phase transformations in Mn-rich disordered rocksalt cathodes with machine-learning interatomic potentials
Physical Review Materials
2025
High-throughput crystal structure solution using prototypes
Physical Review Materials
2021
Anomalies and synergy in the caloric effects of magnetoelectrics
Materials Research Express
2014
Correction: The importance of phase equilibrium for doping efficiency: iodine doped PbTe
Materials Horizons
2022
Development of Next Generation DRX Cathodes through the Lenses of Electron Microscopes
ECS Meeting Abstracts
2025
Structural Origins of High Performance in Partially Disordered Li- and Mn-Rich Cathodes
ECS Meeting Abstracts
2024
Equilibrium and phase stability in one-component systems
The Thermodynamics of Phase and Reaction Equilibria
2021
Synthesis and structural characterization of highly tetragonal (1-x)Bi(Zn[sub 1∕2]Ti[sub 1∕2])-xPbTiO[sub 3] piezoceramics
AIP Conference Proceedings
2013
Phase coexistence and the structure of the morphotropic phase boundary region in (1−x)Bi(Mg1/2Zr1/2)O3–xPbTiO3 piezoceramics
Acta Materialia
2014
Towards an ultrasonic-attenuation technique to measure void content in carbon-fibre composites
Non-Destructive Testing
1976
Overview of food quality and food safety
Food Quality Assurance
2003
High capacity positioning and mobile phone system locator-(patent pending)
IEEE Workshop on Electronic Applications in Transportation

Education

Northwestern University

Ph.D. in Materials Science and Engineering / 2021

Jawaharlal Nehru Center for Advanced Scientific Research (JNCASR)

Post Graduate Diploma in Materials Science / 2015

Indian Institute of Technology Banaras Hindu University (IITBHU)

Integrated Dual Degree (IDD) in Materials Science and Engineering / 2014

Experience

Lawrence Berkeley National Lab

Postdoctoral Associate / March, 2021December

Led a strategic pivot after joining an 8yearrunning 20M US DOE project shifting its research focus by resolving a 100x predictive gap in previous models via ML and saving years of wasted experimental effort. Redefined project strategy (transformation precursor and composition) for a 10member team after resolving a 30year Li transport bottleneck in nanostructured Mnrich cathodes using multistage modern ML techniques. Eliminated design errors in choice of transformation precursor for partially disordered cathodes by resolving the discrepancy between XRD and TEM structural models. Codebases from all projects are still used internally. Assessed cycling protocol for warranty determination of commercial batteries using Gaussian process regression.

Northwestern University

PhD Candidate / September, 2015March, 2021

Led the discovery of novel class of hightemperature thermoelectrics. The thermal conductivity of the new low cost compounds were up to six times smaller than conventional stateofthart Heuslers. Derived a thermodynamic framework to probe solubility limit in complex solids that eliminates false negatives responsible for over 20year research delays without costly bruteforce sample preparation ( 5x reduction). Overturned the decadesold assumption that hightemperature thermal conductivity is independent of carrier concentration proving a strong dependence and reducing future experimental timelines by over 2x. Settled a 30year debate regarding the electronic structure of VFe2Al crucial for engineering its thermoelectric transport. The compound is now gaining interest for application in thermocouples.

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