First principles simulations of battery materials

材料研究部和网络基础设施办公室为该奖项提供资金。 它支持材料建模的研究，软件开发和教育，重点是储能材料的研究。 这项工作的目标之一是使用最先进的第一性原理模拟方法来研究几种固体电解质材料。虽然固体电解质在商业应用中的使用目前受到限制，但由于其理想的性能，如稳定性，耐用性和安全性优势，它们无疑将在不久的将来被用于一些储能应用。 本研究中的模拟将在由Li-P-O-N，Li-P-S及其合金组成的材料上进行，以便全面了解局部结构和化学计量可以优化离子电导率，同时仍然保持结构和化学稳定性。这项工作的第二个目标是改进各种模拟技术中电子相互作用的物理表示，这对于包含局域轨道的材料尤其重要，例如通常在阴极材料中发现的那些。这项工作的目的是发展电子结构代码中交换-相关相互作用的轨道相关函数处理的准确和有效的实现，对学生进行一般科学研究和特别是进行计算材料研究的培训是该项目教育部分的一个重要组成部分。 该项目的部分内容可供研究生和本科生在广泛的水平。 这方面将有助于吸引新的学生到计算材料科学领域，特别是来自附近的温斯顿-塞勒姆州立大学的少数民族学生。 此外，该项目还与若干地方和国际合作有关，这将扩大其影响。这包括与维克森林大学和国外的几个实验组的合作，以及与其他几个计算组的合作，以扩展模拟能力，促进代码开发和传播。非技术总结材料研究部和网络基础设施办公室为该奖项提供资金。 它支持材料建模的研究，软件开发和教育，重点是储能材料的研究。 储能技术的发展是可持续能源经济的关键要素之一。 特别是，需要在电池容量、安全性和稳定性方面取得进展，以满足预计的储能需求。 对构成储能装置的材料进行基础研究，包括在计算机建模方面的共同努力，是实现这一目标的关键。 这项工作的目标之一是使用基于基本量子力学原理的最先进的无参数模拟方法来研究几种固体电解质材料。 本研究中的模拟将在由锂、磷、氧、氮和硫组成的材料上进行，以全面了解哪些类型的排列和组成可以优化导电性，同时仍保持结构和化学稳定性。 这项工作的第二个目标是面向软件开发和计算工具的建设，通过改善各种模拟技术的储能材料中的电子相互作用的物理表示。 这项工作的目的是在各种电子结构代码中开发电子相互作用的准确和有效的实现，对学生进行一般科学研究和特别是进行计算材料研究的培训是该项目教育部分的重要组成部分。 该项目的部分内容可供研究生和本科生在广泛的水平。 这方面将有助于吸引新的学生到计算材料科学领域，特别是来自附近的温斯顿-塞勒姆州立大学的少数民族学生。 此外，该项目还与若干地方和国际合作有关，这将扩大其影响。这包括与维克森林大学和国外的几个实验小组以及其他几个计算小组的合作，以扩展模拟能力并促进代码开发和传播。

TECHNICAL SUMMARYThe Division of Materials Research and the Office of Cyberinfrastructure contribute funds to this award. It supports research, software development, and education in materials modeling, with an emphasis on the study of energy storage materials. One of the goals of this work is to use state-of-the-art first principles simulation methods to study several solid electrolyte materials. While the use of solid electrolytes in commercial applications is currently limited, they will undoubtedly be adopted for some energy storage applications in the near future, due their desirable properties such as stability, durability, and safety advantages. The simulations in this study will be performed on materials composed of Li-P-O-N, Li-P-S, and their alloys in order to develop a complete picture of what local structures and stoichiometries can optimize ionic conductivity while still maintaining structural and chemical stability. The second goal of this work is to improve the physical representation of electron interactions within various simulation techniques, which is especially important for materials containing localized orbitals, such as those typically found in cathode materials. This effort will be aimed at developing accurate and efficient implementations of orbital-dependent functional treatments of the exchange-correlation interactions in electronic structure codes.The training of students for carrying out scientific research in general and for performing computational materials research in particular is an important part of the educational component of this project. Parts of the project are accessible to graduate as well as undergraduate students at a broad range of levels. This aspect will help in attracting new students to the field of computational materials science, in particular, minority students from the nearby Winston-Salem State University. Furthermore, the project is associated with several local and international collaborations that will extend its impact. This includes collaborations with several experimental groups at Wake Forest University and abroad, as well as with several other computational groups to extend simulation capabilities and to facilitate code development and dissemination.NONTECHNICAL SUMMARYThe Division of Materials Research and the Office of Cyberinfrastructure contribute funds to this award. It supports research, software development, and education in materials modeling, with an emphasis on the study of energy storage materials. The development of energy storage technologies is one of the critical elements of a sustainable energy economy. In particular, advances in battery capacity, safety, and stability are needed to meet the projected energy storage needs. Basic research on materials which comprise energy storage devices, including a concerted effort in computer modeling, is key to achieving this goal. One of the goals of this work is to use state-of-the-art parameter-free simulation methods that are based on fundamental quantum mechanical principles to study several solid electrolyte materials. The simulations in this study will be performed on materials composed of lithium, phosphorous, oxygen, nitrogen, and sulfur to develop a complete picture of what types of arrangements and compositions can optimize conductivity while still maintaining structural and chemical stability. The second goal of this work is geared toward software development and computational tool building, via improving the physical representation of electron interactions within various simulation techniques for energy storage materials. This effort will be aimed at developing accurate and efficient implementations of electron interactions in various electronic structure codes.The training of students for carrying out scientific research in general and for performing computational materials research in particular is an important part of the educational component of this project. Parts of the project are accessible to graduate as well as undergraduate students at a broad range of levels. This aspect will help in attracting new students to the field of computational materials science, in particular, minority students from the nearby Winston-Salem State University. Furthermore, the project is associated with several local and international collaborations that will extend its impact. This includes collaborations with several experimental groups at Wake Forest University and abroad, as well as with several other computational groups to extend simulation capabilities and to facilitate code development and dissemination.