scholarly journals Opportunities and challenges for first-principles materials design and applications to Li battery materials

MRS Bulletin ◽  
2010 ◽  
Vol 35 (9) ◽  
pp. 693-701 ◽  
Author(s):  
Gerbrand Ceder
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Electrode Materials ◽  
Inorganic Compounds ◽  
Inorganic Materials ◽  
Massachusetts Institute Of Technology ◽  
Virtual Design ◽  
Li Battery ◽  
Institute Of Technology ◽  
The Impact

The idea of first-principles methods is to determine the properties of materials by solving the basic equations of quantum mechanics and statistical mechanics. With such an approach, one can, in principle, predict the behavior of novel materials without the need to synthesize them and create a virtual design laboratory. By showing several examples of new electrode materials that have been computationally designed, synthesized, and tested, the impact of first-principles methods in the field of Li battery electrode materials will be demonstrated. A significant advantage of computational property prediction is its scalability, which is currently being implemented into the Materials Genome Project at the Massachusetts Institute of Technology. Using a high-throughput computational environment, coupled to a database of all known inorganic materials, basic information on all known inorganic materials and a large number of novel “designed” materials is being computed. Scalability of high-throughput computing can easily be extended to reach across the complete universe of inorganic compounds, although challenges need to be overcome to further enable the impact of first-principles methods.

scholarly journals Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

2020 ◽  
Author(s):  
Etienne Palos ◽  
Armando Reyes-Serrato ◽  
Gabriel Alonso-Nuñez ◽  
J. Guerrero Sánchez
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Inorganic Compounds ◽  
Chemical Properties ◽  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Inorganic Materials ◽  
Metal Chalcogenides ◽  
Energy Storage Devices ◽  
Transition Metal Chalcogenides

In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a comprehensive theoretical study of sodium molybdenum selenide (Na<sub>2</sub>MoSe<sub>4</sub>). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na<sub>2</sub>MoSe<sub>4</sub>. We find that the equilibrium structure of Na<sub>2</sub>MoSe<sub>4</sub> is a simple orthorhombic (<i>oP</i>) lattice, with space group Pnma, as evidenced by thermodynamics. Electronic structure computations reveal that three phases are semiconducting, while one (<i>cF</i>) is metallic. Relativistic effects and Coulomb interaction of localized electrons were assessed for the <i>oP</i> phase, and found to have a negligible influence on the band strucutre. Finally, meta-GGA computations were performed to model the band structure of primitive orthorhombic Na<sub>2</sub>MoSe<sub>4</sub> at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that <i>oP</i> Na2MoSe4 is a semiconductor with a direct bandgap of 0.53 eV at the <b>Γ</b> point. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na<sub>2</sub>MoSe<sub>4</sub>.<br>

Key challenges in future Li-battery research

2010 ◽  
Vol 368 (1923) ◽  
pp. 3227-3241 ◽  
Author(s):  
J.-M. Tarascon
Keyword(s):  
Electric Vehicles ◽  
Hybrid Electric Vehicles ◽  
Electrode Materials ◽  
Electronic Markets ◽  
Renewable Energies ◽  
Inorganic Materials ◽  
Paradigm Shifts ◽  
Li Battery ◽  
Li Ion ◽  
Technological Challenge

Batteries are a major technological challenge in this new century as they are a key method to make more efficient use of energy. Although today’s Li-ion technology has conquered the portable electronic markets and is still improving, it falls short of meeting the demands dictated by the powering of both hybrid electric vehicles and electric vehicles or by the storage of renewable energies (wind, solar). There is room for optimism as long as we pursue paradigm shifts while keeping in mind the concept of materials sustainability. Some of these concepts, relying on new ways to prepare electrode materials via eco-efficient processes, on the use of organic rather than inorganic materials or new chemistries will be discussed. Achieving these concepts will require the inputs of multiple disciplines.

scholarly journals Rational Solid-State Synthesis Routes for Inorganic Materials

2021 ◽  
Author(s):  
Muratahan Aykol ◽  
Joseph H. Montoya ◽  
Jens Strabo Hummelshøj
Keyword(s):  
Solid State ◽  
Metal Oxide ◽  
High Throughput ◽  
Inorganic Compounds ◽  
Inorganic Materials ◽  
Solid State Synthesis ◽  
Pareto Analysis ◽  
Interfacial Energies ◽  
Synthesis Routes ◽  
Synthesis Reactions

Rational solid-state synthesis of inorganic compounds is formulated as catalytic nucleation on crystalline reactants, where contributions of reaction and interfacial energies to the nucleation barriers are approximated from high-throughput thermochemical data, and structural and interfacial features of crystals, respectively. Favorable synthesis reactions are then identified by a Pareto analysis of relative nucleation barriers and phase-selectivities of reactions leading to the target. We demonstrate the application of this approach in reaction planning for solid-state synthesis of a range of compounds, including the widely-studied oxides LiCoO<sub>2</sub>, BaTiO<sub>3</sub> and YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub>, as well as other metal oxide, oxyfluoride, phosphate and nitride targets. Pathways for enabling retrosynthesis of inorganics are also discussed.

Measuring the Impact of Various Dispatching Procedures on Response Time, Backlog, Availability and Patient Care in an Urban Setting

1985 ◽  
Vol 1 (S1) ◽  
pp. 61
Author(s):  
David DeLucia ◽  
Emil Pascarelli
Keyword(s):  
New York ◽  
New York City ◽  
Response Time ◽  
Patient Care ◽  
Large City ◽  
Urban Setting ◽  
Massachusetts Institute ◽  
Massachusetts Institute Of Technology ◽  
Institute Of Technology ◽  
The Impact

A study conducted by the Massachusetts Institute of Technology concluded that in a large city, a minimum of eight ambulances per 500,000 population was desirable to assure a reasonable response time.How does a large city with less than this suggested minimum make best use of its available ambulance units ?A three week study was conducted in New York City to examine the impact of various dispatching procedures on response time, “backlog”, availability of “back-up” units and patient care.

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

2020 ◽  
Author(s):  
Etienne Palos ◽  
Armando Reyes-Serrato ◽  
Gabriel Alonso-Nuñez ◽  
J. Guerrero Sánchez
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Inorganic Compounds ◽  
Chemical Properties ◽  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Inorganic Materials ◽  
Metal Chalcogenides ◽  
Energy Storage Devices ◽  
Transition Metal Chalcogenides

In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a comprehensive theoretical study of sodium molybdenum selenide (Na<sub>2</sub>MoSe<sub>4</sub>). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na<sub>2</sub>MoSe<sub>4</sub>. We find that the equilibrium structure of Na<sub>2</sub>MoSe<sub>4</sub> is a simple orthorhombic (<i>oP</i>) lattice, with space group Pnma, as evidenced by thermodynamics. Electronic structure computations reveal that three phases are semiconducting, while one (<i>cF</i>) is metallic. Relativistic effects and Coulomb interaction of localized electrons were assessed for the <i>oP</i> phase, and found to have a negligible influence on the band strucutre. Finally, meta-GGA computations were performed to model the band structure of primitive orthorhombic Na<sub>2</sub>MoSe<sub>4</sub> at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that <i>oP</i> Na2MoSe4 is a semiconductor with a direct bandgap of 0.53 eV at the <b>Γ</b> point. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na<sub>2</sub>MoSe<sub>4</sub>.<br>

Book Reviews

2013 ◽  
Vol 51 (1) ◽  
pp. 208-209
Keyword(s):  
Scientific Knowledge ◽  
Innovation Policy ◽  
50Th Anniversary ◽  
Economic Research ◽  
London School ◽  
National Bureau ◽  
Massachusetts Institute Of Technology ◽  
Inventive Activity ◽  
Institute Of Technology ◽  
The Impact

David Grover of London School of Economics reviews, “The Rate and Direction of Inventive Activity Revisited” edited by Josh Lerner and Scott Stern. The EconLit abstract of this book begins: “Thirteen papers, based on the proceedings of the National Bureau of Economic Research 50th Anniversary Conference in honor of the 1962 volume The Rate and Direction of Inventive Activity: Economic and Social Factors, held in Warrenton, Virginia, in the Fall of 2010, plus thirteen comments, present theoretical and empirical contributions to fundamental questions relating to the economics of innovation and technological change, while revisiting the findings of the 1962 work. Papers discuss funding scientific knowledge—selection, disclosure, and the public-private portfolio; the diffusion of scientific knowledge across time and space—evidence from professional transitions for the scientific elite; the effects of the Foreign Fulbright Program on knowledge creation in science and engineering; Schumpeterian competition and diseconomies of scope—illustrations from the histories of Microsoft and IBM; how entrepreneurs affect the rate and direction of inventive activity; diversity and technological progress; how competition policy best promotes innovation; the effects of the Plant Patent Act on biological innovation; the rate and direction of invention in the British Industrial Revolution—incentives and institutions; the confederacy of heterogeneous software organizations and heterogeneous developers—field experimental evidence on sorting and worker effort; the consequences of financial innovation—a counterfactual research agenda; the adversity/hysteresis effect— Depression-era productivity growth in the U.S. railroad sector; and the recombination and reuse of key general purpose technologies. Includes three panel discussions from the 2010 conference that discuss the impact of the 1962 Rate and Direction volume—a retrospective; innovation incentives, institutions, and economic growth; and the art and science of innovation policy. Lerner is Jacob H. Schiff Professor of Investment Banking in the Harvard Business School at Harvard University. Stern is School of Management Distinguished Professor of Technological Innovation, Entrepreneurship, and Strategic Management in the Sloan School of Management at the Massachusetts Institute of Technology. Author and subject indexes.””

scholarly journals Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

2020 ◽  
Author(s):  
Etienne Palos ◽  
Armando Reyes-Serrato ◽  
Gabriel Alonso-Nuñez ◽  
J. Guerrero Sánchez
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Inorganic Compounds ◽  
Chemical Properties ◽  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Inorganic Materials ◽  
Metal Chalcogenides ◽  
Energy Storage Devices ◽  
Transition Metal Chalcogenides

In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a comprehensive theoretical study of sodium molybdenum selenide (Na<sub>2</sub>MoSe<sub>4</sub>). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na<sub>2</sub>MoSe<sub>4</sub>. We find that the equilibrium structure of Na<sub>2</sub>MoSe<sub>4</sub> is a simple orthorhombic (<i>oP</i>) lattice, with space group Pnma, as evidenced by thermodynamics. Electronic structure computations reveal that three phases are semiconducting, while one (<i>cF</i>) is metallic. Relativistic effects and Coulomb interaction of localized electrons were assessed for the <i>oP</i> phase, and found to have a negligible influence on the band strucutre. Finally, meta-GGA computations were performed to model the band structure of primitive orthorhombic Na<sub>2</sub>MoSe<sub>4</sub> at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that <i>oP</i> Na2MoSe4 is a semiconductor with a direct bandgap of 0.53 eV at the <b>Γ</b> point. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na<sub>2</sub>MoSe<sub>4</sub>.<br>

scholarly journals Rational Solid-State Synthesis Routes for Inorganic Materials

2021 ◽  
Author(s):  
Muratahan Aykol ◽  
Joseph H. Montoya ◽  
Jens Strabo Hummelshøj
Keyword(s):  
Solid State ◽  
Metal Oxide ◽  
High Throughput ◽  
Inorganic Compounds ◽  
Inorganic Materials ◽  
Solid State Synthesis ◽  
Pareto Analysis ◽  
Interfacial Energies ◽  
Synthesis Routes ◽  
Synthesis Reactions

Rational solid-state synthesis of inorganic compounds is formulated as catalytic nucleation on crystalline reactants, where contributions of reaction and interfacial energies to the nucleation barriers are approximated from high-throughput thermochemical data, and structural and interfacial features of crystals, respectively. Favorable synthesis reactions are then identified by a Pareto analysis of relative nucleation barriers and phase-selectivities of reactions leading to the target. We demonstrate the application of this approach in reaction planning for solid-state synthesis of a range of compounds, including the widely-studied oxides LiCoO<sub>2</sub>, BaTiO<sub>3</sub> and YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub>, as well as other metal oxide, oxyfluoride, phosphate and nitride targets. Pathways for enabling retrosynthesis of inorganics are also discussed.

Course Scheduling Under Sudden Scarcity: Applications to Pandemic Planning

2021 ◽  
Author(s):  
Cynthia Barnhart ◽  
Dimitris Bertsimas ◽  
Arthur Delarue ◽  
Julia Yan
Keyword(s):  
Large Scale ◽  
Curriculum Planning ◽  
Problem Definition ◽  
Effective Capacity ◽  
Massachusetts Institute Of Technology ◽  
Scheduling Problems ◽  
Integer Optimization ◽  
Course Scheduling ◽  
Institute Of Technology ◽  
The Impact

Problem definition: Physical distancing requirements during the COVID-19 pandemic have dramatically reduced the effective capacity of university campuses. Under these conditions, we examine how to make the most of newly scarce resources in the related problems of curriculum planning and course timetabling. Academic/practical relevance: We propose a unified model for university course scheduling problems under a two-stage framework and draw parallels between component problems while showing how to accommodate individual specifics. During the pandemic, our models were critical to measuring the impact of several innovative proposals, including expanding the academic calendar, teaching across multiple rooms, and rotating student attendance through the week and school year. Methodology: We use integer optimization combined with enrollment data from thousands of past students. Our models scale to thousands of individual students enrolled in hundreds of courses. Results: We projected that if Massachusetts Institute of Technology moved from its usual two-semester calendar to a three-semester calendar, with each student attending two semesters in person, more than 90% of student course demand could be satisfied on campus without increasing faculty workloads. For the Sloan School of Management, we produced a new schedule that was implemented in fall 2020. The schedule allowed half of Sloan courses to include an in-person component while adhering to safety guidelines. Despite a fourfold reduction in classroom capacity, it afforded two thirds of Sloan students the opportunity for in-person learning in at least half their courses. Managerial implications: Integer optimization can enable decision making at a large scale in a domain that is usually managed manually by university administrators. Our models, although inspired by the pandemic, are generic and could apply to any scheduling problem under severe capacity constraints.

In His Prime: Dirk Jan Struik Reflects on 103 Years of Mathematical and Political Activities

1999 ◽  
Vol 69 (4) ◽  
pp. 416-447
Author(s):  
Arthur Powell ◽  
Marilyn Frankenstein
Keyword(s):  
The United States ◽  
Political Life ◽  
Professor Emeritus ◽  
Massachusetts Institute Of Technology ◽  
Political Activities ◽  
Teacher Student Relationships ◽  
Teacher Student ◽  
Political Activist ◽  
Institute Of Technology ◽  
The Impact

In this interview, Arthur B. Powell and Marilyn Frankenstein elicit a perspective on the importance of teacher-student relationships for academic, social, and political learning through the voice of mathematician and Massachusetts Institute of Technology Professor Emeritus Dirk Jan Struik, who was 103 years old at the time of the interview. Through his words, we gain insights into European schooling from the end of the 1800s to the present, and into the intellectual and political life in the early part of this century. We learn about the impact of McCarthyism on intellectual freedom in the United States and about the importance of ethnomathematics from a man who not only lived through these times, but who also became an active political intellectual during this period of history. In this context, Struik discusses his intellectual, academic, and political trajectories, relating stories of his life as a student, teacher, mentor, colleague, professor, political activist, and Marxist intellectual.

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