Support for the UK Car-Parrinello Consortium

支持英国汽车-Parrinello 联盟

• 批准号: EP/F03721X/1
• 负责人: Graeme Ackland
• 金额: $ 2.64万
• 依托单位: University of Edinburgh
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2008
• 资助国家: 英国
• 起止时间: 2008 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FF03721X%2F1
• 关键词: Support; UK; Car; Parrinello; Consortium

Many technological advances in modern day life are dependent upon the development of new materials or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasing significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.The research described in this proposal will make significant impacts on many areas of future technology, such as the development of new materials for hydrogen storage which will be necessary for zero-pollution cars in the future, the development of new materials for alternative computer memory technologies, and the development of new carbon-based nano-sized electronic components that could replace silicon altogether.Other parts of this proposal seek to develop new algorithms and theoretical improvements that will increase our simulation abilities, either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer. These will enable the next generation of simulations and further widen our computational horizons.The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science.

现代生活中的许多技术进步都依赖于新材料的开发或对现有材料的更好控制和理解。因此，了解材料的详细特性从未如此重要。近年来，高质量计算机模拟技术的发展在这方面发挥了越来越重要的作用。英国一直处于这一新浪潮的前沿，UKCP财团在开发计算机代码和算法以及利用这些新进展来增加我们对许多工业相关材料和工艺的理解方面发挥了重要作用。本提案中描述的研究将对未来技术的许多领域产生重大影响，如开发未来零污染汽车所需的储氢新材料，开发替代计算机存储器技术的新材料，以及开发可以完全取代硅的新型碳基纳米电子元件。该提案的其他部分寻求开发新的算法和理论改进，以提高我们的模拟能力，要么通过提高计算的准确性和可靠性，要么通过使我们能够更长时间地模拟更大的系统。这些将使下一代的模拟和进一步扩大我们的计算视野。所提出的研究并不容易适应任何传统的“物理”或“化学”等类别。相反，UKCP是一个多学科的联盟，使用共同的理论基础，以推进许多不同领域的材料为基础的科学。

项目成果

First Principles Calculations of Defects in Unstable Crystals: Austenitic Iron

不稳定晶体缺陷的第一原理计算：奥氏体铁

• DOI: 10.1557/opl.2011.1383
• 发表时间: 2011
• 期刊: MRS Proceedings
• 作者: Ackland G

Efficacious calculation of Raman spectra in high pressure hydrogen

• DOI: 10.1080/08957959.2013.856897
• 发表时间: 2014-06-01
• 期刊: HIGH PRESSURE RESEARCH
• 影响因子: 2
• 作者: Ackland, G. J.;Magdau, I. B.
• 通讯作者: Magdau, I. B.

Ordered sigma-type phase in the Ising model of Fe-Cr stainless steel

• DOI: 10.1103/physrevb.79.094202
• 发表时间: 2009-03-01
• 期刊: PHYSICAL REVIEW B
• 影响因子: 3.7
• 作者: Ackland, G. J.

Superionicity, disorder, and bandgap closure in dense hydrogen chloride.

• DOI: 10.1126/sciadv.abi9507
• 发表时间: 2021-09-03
• 期刊: Science advances
• 影响因子: 13.6
• 作者: Binns J;Hermann A;Peña-Alvarez M;Donnelly ME;Wang M;Kawaguchi SI;Gregoryanz E;Howie RT;Dalladay-Simpson P
• 通讯作者: Dalladay-Simpson P

Mechanism for radiation damage resistance in yttrium oxide dispersion strengthened steels

氧化钇弥散强化钢的抗辐射损伤机理

• DOI: 10.1016/j.jnucmat.2013.10.045
• 发表时间: 2014
• 期刊: Journal of Nuclear Materials
• 影响因子: 3.1
• 作者: Brodrick J