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首页> 外文期刊>Physical review. B, Condensed Matter And Materials Physics >Atomistic origin, temperature dependence, and responsibilities of surface energetics: An extended broken-bond rule
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Atomistic origin, temperature dependence, and responsibilities of surface energetics: An extended broken-bond rule

机译：原子起源，温度依赖性和表面能学的责任：扩展的断裂键规则

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There has long been confusion regarding the origin and temperature dependence of surface energetics and its responsibility for the processes and phenomena at a surface. From the perspective of bonds broken and its consequences on the remaining bonds of the undercoordinated surface atoms, we suggested herewith two essential concepts supplementing to the existing definition of surface energy for clarification purposes. One is the energy-density-gain per unit volume in surface skin and the other is the remaining cohesive-energy per discrete atom upon bond order loss once the surface is formed. The former governs the strength and elasticity while the latter dominates the thermal and structural stability of the surface. The shortened and strengthened bonds between the undercoordinated atoms dictate surface energetics and the effects of thermal expansion and vibration dominate their temperature dependence. Reproduction of the measured size and temperature dependency has led to information about the bond energy, which may go beyond traditional approaches and evidence the validity of the approaches.
机译：关于表面能学的起源和温度依赖性及其对表面过程和现象的责任，一直存在困惑。从键断裂及其对配位不足的表面原子的剩余键的影响的角度出发，出于澄清的目的，我们在此提出了两个基本概念，以补充现有的表面能定义。一个是表面皮肤中每单位体积的能量密度增益，另一个是一旦形成表面后在键序丢失时每个离散原子的剩余内聚能。前者控制强度和弹性，而后者则控制表面的热和结构稳定性。配位不足的原子之间缩短和加强的键决定了表面能，而热膨胀和振动的影响决定了它们的温度依赖性。所测量的尺寸和温度相关性的再现已导致有关键能的信息，这可能超越了传统方法，并证明了这些方法的有效性。

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