From bd501df16333d84e9da642aadc707cb759a92f85 Mon Sep 17 00:00:00 2001 From: "Adam M. Krajewski" <54290107+amkrajewski@users.noreply.github.com> Date: Thu, 20 Jun 2024 15:40:41 +0200 Subject: [PATCH] grammar check --- introduction.tex | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/introduction.tex b/introduction.tex index 253ae9a..7eb057d 100644 --- a/introduction.tex +++ b/introduction.tex @@ -2,11 +2,11 @@ \chapter{Introduction} \label{sec:Introduction} \section{Big Picture} \label{intro:sec:bigpicture} -The discovery of novel materials solving societal challenges or otherwise improving human lives is arguably one of the most critical components of building a modern world. Starting from the bronze age, humans were able to reliably combine raw materials in a structured fashion to achive desired results, even though at the time there was no mechanistic understanding of \emph{why} things happen. This has changed with gradual introduction of the scientific method, which standardized and systematized the discovery approach, with revolutionary advancements in materials happening every time a new technology for sharing and combining knowledge, such as propagation of Greek language or prinitng press, has been introduced and widely adapted. +The discovery of novel materials that solve societal challenges or otherwise improve human lives is arguably one of the most critical components of building a modern world. Starting from the bronze age, humans were able to reliably combine raw materials in a structured fashion to achieve desired results, even though, at the time, there was no mechanistic understanding of \emph{why} things happen. This has changed with gradual introduction of the scientific method, which standardized and systematized the discovery approach, with revolutionary advancements in materials happening every time a new technology for sharing and combining knowledge, such as the propagation of the Greek language or the prinitng press, has been introduced and widely adopted. -In the current world, which went through Internet revolution around 2000, and is currently going through artificial intelligence (AI) revolution of 2020s, one can point to informatiztion of materials science as one of such communication technology with a potential to revolutionize materials discovery by combining vast ammounts of multidimensional data, intricate multidisciplinary domain knowledge, and ability to guide experiments beyond level achievable by a human being. In order to achieve this, one has to consider how to combine these \emph{efficiently}, mitigating problems such as inhomogenities between data sources, computational challenges related to vast design spaces, hidden uncertainties in the reported values, and many flavors of errors, unavoidably present in the complex datasets involved. +In the current world, which went through the Internet revolution around 2000 and is currently going through the artificial intelligence (AI) revolution of the 2020s, one can point to the informatiztion of materials science as one such communication technology with a potential to revolutionize materials discovery by combining vast amounts of multidimensional data, intricate multidisciplinary domain knowledge, and ability to guide experiments beyond level achievable by a human being. In order to achieve this, one has to consider how to combine these \emph{efficiently}, mitigating problems such as inhomogenities between data sources, computational challenges related to vast design spaces, hidden uncertainties in the reported values, and many flavors of errors, unavoidably present in the complex datasets involved. -While creating an efficient, high-performance, fully-general ecosystem for materials informatics appears nearly impossible even for a large group of researchers, a case-specific approach can be constructred in a fashion prioritizing generalizability, which can then be adjusted to other problems. This Dissertation builds such a case-specific approach embedding a more general blueprint through development of methods that are rarely limited to the target application, but are rather biased towards it through design choices, assumptions, and helpful simplifications. In the process it introduces several novel individual pieces of software, including \texttt{pySIPFENN}, \texttt{MPDD}, \texttt{crystALL}, \texttt{ULTERA}, \texttt{PyQAlloy}, \texttt{nimCSO}, \texttt{nimplex}, and their derivatives to collectively bridge ab-initio methods, belonging to the domain of quantum physics, with engineering of devices placed in extreme environments, such as gas engine turbine blades or hypersonic vehicles, designed by aerospace engineers, through efficient materials informatics pipleines exisiting across scales, as summarized in the Figure~\ref{intro:fig:bigpicture} and described in detail in Section~\ref{intro:sec:flow}. +While creating an efficient, high-performance, fully general ecosystem for materials informatics appears nearly impossible even for a large group of researchers, a case-specific approach can be constructed in a fashion prioritizing generalizability, which can then be adjusted to other problems. This Dissertation builds such a case-specific approach, embedding a more general blueprint through the development of methods that are rarely limited to the target application but are rather biased towards it through design choices, assumptions, and helpful simplifications. In the process, it introduces several novel individual pieces of software, including \texttt{pySIPFENN}, \texttt{MPDD}, \texttt{crystALL}, \texttt{ULTERA}, \texttt{PyQAlloy}, \texttt{nimCSO}, \texttt{nimplex}, and their derivatives to collectively bridge ab-initio methods, belonging to the domain of quantum physics, with engineering of devices placed in extreme environments, such as gas engine turbine blades or hypersonic vehicles, designed by aerospace engineers, through efficient materials informatics pipelines existing across scales, as summarized in the Figure~\ref{intro:fig:bigpicture} and described in detail in Section~\ref{intro:sec:flow}. \begin{figure}[H] \centering @@ -17,9 +17,9 @@ \section{Big Picture} \label{intro:sec:bigpicture} \label{intro:fig:bigpicture} \end{figure} -The motivation for this specific choice of application - \emph{metallic alloys targeting extreme environments}, has been twofold. First, several intrinsic challenges, including competing property trends, scarce experimental data (relative to room temprature), and compositional complexity of currently studied alloy families, make this problem very difficult. Thus, it is also a great target for design of advanced methdods that can mitigate them, while encountering and addressing otherwise hidden problems. +The motivation for this specific choice of application - \emph{metallic alloys targeting extreme environments}, has been twofold. First, several intrinsic challenges, including competing property trends, scarce experimental data (relative to room temperature), and compositional complexity of currently studied alloy families, make this problem very difficult. Thus, it is also an excellent target for the design of advanced methods that can mitigate them while encountering and addressing otherwise hidden problems. -Secondly, such alloys are of great interest to the society. For instance, per Department of Energy's ARPA-E estimates, developing a standalone alloy which could continuously operate at $1300^oC$ has the potential to increase gas turbine efficiency up to $7\%$, which will significantly reduce wasted energy and carbon emissions by saving up to 20 quads of energy in electricity generation and civilian aviation between now and 2050 \cite{ULTIMATEArpa-e.energy.gov}. Such efficiency increase could prevent release of approximately 1,000,000,000,000 kg of \ch{CO_2} from burning natural gas, or double that from coal; thus, becoming a critical effort in fighting global warming in applications, like airplanes, where green technologies cannot be directly adapted. Another extreme environment application, quite far from the first one, is the class of hypersonic vehicles which travel faster than 5 times the speed of sound \emph{through Earth's atmosphere for extended periods of time}, thus, generating extreme sustained temperatures within structural components. This prompts the need for novel materials and engineering techniques, as evidenced by massive funding assigned to this research areas by United States military which increased its yearly budgets for hypersonic \emph{research} from \$3.8 billion in FY2022, to \$4.7 billion in FY2023, and to an undisclosed amount this year (FY2024) \cite{Sayler2024HypersonicCongress}, further demonstrating the criticality of such materials. +Secondly, such alloys are of great interest to the society. For instance, per the US Department of Energy's ARPA-E estimates, developing a standalone alloy that could continuously operate at $1300^oC$ has the potential to increase gas turbine efficiency up to $7\%$, which will significantly reduce wasted energy and carbon emissions by saving up to 20 quads of energy in electricity generation and civilian aviation between now and 2050 \cite{ULTIMATEArpa-e.energy.gov}. Such efficiency increase could prevent the release of approximately 1,000,000,000,000 kg of \ch{CO_2} from burning natural gas, or double that from coal; thus, becoming a critical effort in fighting global warming in applications, like airplanes, where green technologies cannot be directly adapted. Another extreme environment application, quite far from the first one, is the class of hypersonic vehicles that travel faster than 5 times the speed of sound \emph{through Earth's atmosphere for extended periods of time}, thus generating extreme sustained temperatures within structural components. This prompts the need for novel materials and engineering techniques, as evidenced by massive funding assigned to this research area by the US military, which increased its yearly budgets for hypersonic \emph{research} from \$3.8 billion in FY2022 to \$4.7 billion in FY2023, and to an undisclosed amount this year (FY2024) \cite{Sayler2024HypersonicCongress}, further demonstrating the criticality of such materials. \section{Flow of Material Discovery and This Work} \label{intro:sec:flow}