予期せぬシステムにおける Pt(8) Ti 段階の予測
Richard H Taylor1, Stefano Curtarolo, Gus L W Hart
1Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA.
Journal of the American Chemical Society
|April 28, 2010
まとめ
高通量検索により,バイナリトランジションインターメタリックにおけるA(8) B相の59の発生が予測され,既知のインスタンスが大幅に拡大されました. この計算によるアプローチは,実験的発見を検証し,材料科学の新たな可能性を明らかにします.
科学分野:
- マテリアルサイエンス 材料科学
- コンピューティング・マテリアル・サイエンス・サイエンス
- 固体化学 固体化学
背景:
- Pt(8) Tiによって示されるA(8) B結晶構造は,既知の金属間相である.
- A(8) B相の実験観察は,11の二進星系に限られている.
- インターメタリック相形成を理解することは,望ましい性質を持つ新しい材料の開発に不可欠です.
研究 の 目的:
- すべてのバイナリトランジションインターメタリックでA(8) B相の包括的な高スループット検索を行う.
- 安定した形態と転移安定した形態の両方を含むA(8) B段階の新規発生を特定する.
- 既存の実験データを検証し,A(8) B相形成に関する新しい予測を提供するためです.
主な方法:
- バイナリトランジションの金属間化合物の高通量コンピューティングスクリーニング.
- 熱力学分析のためのクラスター膨張ベースのモンテカルロモデルを使用する.
- 予測された相を既存の実験観察と比較して検証する.
主要な成果:
- 合計で59のバイナリ系がA(8) B相を示すことが予測され,以前知られていた11から大幅に増加しました.
- この研究では,銅-亜鉛 (Cu-Zn) のようなよく研究されたシステムを含む多数の新しい発生を特定しました.
- Rhodium-Tungsten (Rh-W) システムでは,高度の秩序-乱雑の移行温度が予測され,この方法の実用的な応用が実証されました.
結論:
- 高スループットの計算方法は,金属間相を発見し予測するための強力なツールです.
- A(8) B相は,これまで考えられていたよりも,バイナリトランジションインターメタリックにおいてより一般的です.
- この研究は,A(8) B段階の既知の風景を拡張し,材料発見における計算スクリーニングの有用性を強調しています.
関連する概念動画
Phase Transitions
Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to occupy...
Phase Transitions
A phase transition is the process in which a substance changes from one state of matter to another, like from a solid to a liquid, liquid to gas, or vice versa, at a specific temperature and under given pressure conditions. This change is spontaneous and is affected by alterations in temperature and pressure. These parameters impact the strength of the forces between molecules (intermolecular forces) in the substance.During a phase transition, both the initial and final phases of the substance...
The Phase Rule
The phase rule describes the relationship between the variance (degrees of freedom), the number of components, and the number of phases in a system at equilibrium.Variance is a concept that denotes the number of independent intensive properties (properties are those that do not depend on the amount of material in the system), such as temperature, pressure, and composition, that can be altered without impacting the number of phases in equilibrium.In a single-component system, such as pure water,...
Phase Changes
Phase transitions play an important theoretical and practical role in the study of heat flow. In melting or fusion, a solid turns into a liquid; the opposite process is freezing. In evaporation, a liquid turns into a gas; the opposite process is condensation.
A substance melts or freezes at a temperature called its melting point and boils or condenses at its boiling point. These temperatures depend on pressure. High pressure favors the denser form of the substance, so typically, high pressure...
A substance melts or freezes at a temperature called its melting point and boils or condenses at its boiling point. These temperatures depend on pressure. High pressure favors the denser form of the substance, so typically, high pressure...
Phase Diagrams of Ternary Systems
Consider a ternary system, which is composed of three components: water (W), ethanoic acid (E), and trichloromethane (T). Here, Ethanoic acid (E) is fully miscible with both water (W) and trichloromethane (T), meaning it can mix entirely with either of them. However, water and trichloromethane have partial miscibility, meaning they can only mix to a certain extent, beyond which two separate phases will form.The phase diagram of a ternary system is represented as an equilateral triangle, where...
Phase Diagram
The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
