Novel first-principles methods for studying thermoelastic properties of materials

非技术总结该奖项支持旨在开发计算材料热弹性参数的新方法的计算研究活动，如热膨胀系数，以及在不同温度和压力下的线性和非线性弹性常数。当温度和/或压力发生变化时，材料会膨胀或收缩。加热时或由外部机械力引起的材料体积变化有一个原子起源，因为它们来自原子的量子运动、它们的空间排列以及组成材料的原子之间化学键的性质。作为温度和压力的函数，计算与体积变化有关的材料系数具有重要的基础和技术意义。例如，计算材料的热膨胀系数对于设计在可变温度下工作的可靠技术设备至关重要，而预测延长温度和压力区间内矿物的弹性常数值对于解释地震数据是必不可少的。在这个项目中，PI将开发新的、通用的、计算高效的方法，通过使用准确的、无参数的材料原子描述来计算热弹性参数。PI将应用新的方法来研究与地质相关的矿物和结构应用的金属合金的热弹性性质。该奖项还支持研究生和本科生的培训和教育。PI将为本科生开发一门基于模拟的物理化学课程。将采取创新战略，吸引少数族裔学生参加该课程，并在PI的实验室进行本科生研究。此外，PI将为高中生提供为期两周的暑期课程，旨在展示计算机模拟作为学习、探索和从事科学的手段。技术总结该奖项支持旨在开发和应用方法从第一原理计算材料热弹性参数的计算研究活动。热膨胀系数和弹性常数是重要的材料参数。这些热弹性参数的常规计算需要新的和有效的第一性原理方法，以弥补实验数据的缺乏，研究材料在实验上无法达到的极端条件下的热弹性行为，并能够高通量筛选相关环境条件下的有用力学参数，例如结构应用的金属合金的理想强度。在这个项目中，PI将开发基于准调和近似的新的、通用的和计算高效的方法。这些方法将允许计算材料在有限温度和恒定体积下的热膨胀系数，以及最值得注意的二阶和三阶弹性常数。此外，由于数值外推技术的使用，新方法将允许在几乎不增加计算成本的情况下获得材料在任意参考态附近的完整热弹性表征。在这个项目中，这些方法将被用来预测与地质相关的低对称性矿物的状态方程和高压高温下的弹性常数，并研究选定的高熵金属合金的热膨胀特性和有限温度下的理想强度。该奖项还支持研究生和本科生的培训和教育。PI将为本科生开发一门基于模拟的物理化学课程。将采取创新战略，吸引少数族裔学生参加该课程，并在PI的实验室进行本科生研究。此外，PI将为高中生提供为期两周的暑期计划，旨在展示计算机模拟作为学习、探索和从事科学的一种手段。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

NONTECHNICAL SUMMARYThis award supports computational research activities aimed at developing novel methods to calculate thermoelastic parameters of materials, such as the coefficient of thermal expansion, and linear and non-linear elastic constants at different temperatures and pressures. Materials expand or contract when subjected to changes of temperature and/or pressure. The changes in the material's volume upon heating or induced by external mechanical forces have an atomistic origin, as they emerge from the quantum motion of atoms, their spatial arrangement, and the nature of the chemical bonds between the atoms forming the material. Calculating the material coefficients related to changes in volume as a function of temperature and pressure is of both fundamental and technological importance. For example, calculating the coefficient of thermal expansion of materials is crucial for designing reliable technological devices operating at variable temperatures, and predicting the values of elastic constants of minerals over extended intervals of temperature and pressure is essential to interpret seismic data. In this project, the PI will develop novel, general, and computationally efficient methods to calculate thermoelastic parameters by using accurate and parameter-free atomistic descriptions of a material. The PI will apply the new methods to study the thermoelastic properties of minerals of geological relevance and metal alloys for structural applications. This award also supports the training and education of graduate and undergraduate students. The PI will develop a simulation-based physical-chemistry course for undergraduate students. Innovative strategies will be adopted to attract minority students to attend the course and conduct undergraduate research in the PI's lab. In addition, the PI will offer two-week long summer programs for high school students aimed at showcasing computer simulations as means to learn, explore, and do science.TECHNICAL SUMMARYThis award supports computational research activities aimed at developing and applying methods to calculate thermoelastic parameters of materials from first principles. Coefficients of thermal expansion and elastic constants are important materials parameters. Novel and efficient first-principles methods for routine calculations of these thermoelastic parameters are needed to compensate the lack of experimental data, to study thermoelastic behaviors of materials under extreme conditions that are unattainable experimentally, and to enable the high-throughput screening of useful mechanical parameters at relevant environmental conditions, such as the ideal strength of metal alloys for structural applications. In this project, the PI will develop novel, general, and computationally efficient methods relying on the quasi-harmonic approximation. These methods will allow calculation of the coefficient of thermal expansion, and both second- and, most notably, third-order elastic constants of a material at finite temperature and constant volume. Furthermore, thanks to the use of numerical extrapolation techniques, the novel methods will allow the obtainment, at virtually no extra computational cost, a full thermoelastic characterization of a material in the neighborhood of an arbitrary reference state. In this project, these methods will be used to predict the equation of state and elastic constants at high pressures and temperatures of low-symmetry minerals of geological relevance, and to study the thermal expansion properties and ideal strength at finite temperature of selected high-entropy metallic alloys.This award also supports the training and education of graduate and undergraduate students. The PI will develop a simulation-based physical-chemistry course for undergraduate students. Innovative strategies will be adopted to attract minority students to attend the course and conduct undergraduate research in the PI's lab. In addition, the PI will offer two-week long summer programs for high school students aimed at showcasing computer simulations as a means to learn, explore, and do science.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.